Molecule SMILES: O=C1C2NC2C1C1CC1
Rotational constants A, B, C (GHz): 2.87511, 1.31904, 1.01001
Dipole moment mu (Debye): 3.5472
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1192.0904
Zero-point vibrational energy (Hartree): 0.147795
Internal energy at 0 K (Hartree): -401.89837
Internal energy at 298.15 K (Hartree): -401.89038
Enthalpy at 298.15 K (Hartree): -401.889435
Free energy at 298.15 K (Hartree): -401.931529
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1769.618678121
Atomization energy at 298.15 K (kcal/mol): -1780.6032231661
Atomization enthalpy at 298.15 K (kcal/mol): -1790.67850767
Atomization free energy at 298.15 K (kcal/mol): -1647.548724842