Molecule SMILES: CC1C2C3C(C=O)N2C13
Rotational constants A, B, C (GHz): 4.37752, 1.15223, 1.05681
Dipole moment mu (Debye): 2.3088
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1171.2011
Zero-point vibrational energy (Hartree): 0.146688
Internal energy at 0 K (Hartree): -401.85365
Internal energy at 298.15 K (Hartree): -401.845768
Enthalpy at 298.15 K (Hartree): -401.844824
Free energy at 298.15 K (Hartree): -401.886343
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1741.5564756411
Atomization energy at 298.15 K (kcal/mol): -1752.6087916581
Atomization enthalpy at 298.15 K (kcal/mol): -1762.684703671
Atomization free energy at 298.15 K (kcal/mol): -1619.1941031681