Molecule SMILES: CC1C2N1C(=O)C21CC1
Rotational constants A, B, C (GHz): 2.90832, 1.36808, 1.07102
Dipole moment mu (Debye): 4.067
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1169.1488
Zero-point vibrational energy (Hartree): 0.146974
Internal energy at 0 K (Hartree): -401.92193
Internal energy at 298.15 K (Hartree): -401.913652
Enthalpy at 298.15 K (Hartree): -401.912707
Free energy at 298.15 K (Hartree): -401.954674
Heat capacity at 298.15 K (cal/mol K): 31.467
Atomization energy at 0 K (kcal/mol): -1784.402790161
Atomization energy at 298.15 K (kcal/mol): -1795.2066126141
Atomization enthalpy at 298.15 K (kcal/mol): -1805.281897118
Atomization free energy at 298.15 K (kcal/mol): -1662.072420647