Molecule SMILES: CC12C3CN1C(=O)NC23
Rotational constants A, B, C (GHz): 2.99191, 1.58465, 1.55304
Dipole moment mu (Debye): 4.8026
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 947.4761
Zero-point vibrational energy (Hartree): 0.137464
Internal energy at 0 K (Hartree): -417.997209
Internal energy at 298.15 K (Hartree): -417.989845
Enthalpy at 298.15 K (Hartree): -417.988901
Free energy at 298.15 K (Hartree): -418.028706
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1683.036868828
Atomization energy at 298.15 K (kcal/mol): -1693.5250542541
Atomization enthalpy at 298.15 K (kcal/mol): -1703.007970262
Atomization free energy at 298.15 K (kcal/mol): -1566.301369558