Molecule SMILES: CC1OC11CNC1=O
Rotational constants A, B, C (GHz): 3.86983, 1.62914, 1.3527
Dipole moment mu (Debye): 4.2375
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 925.897
Zero-point vibrational energy (Hartree): 0.117861
Internal energy at 0 K (Hartree): -399.797873
Internal energy at 298.15 K (Hartree): -399.790107
Enthalpy at 298.15 K (Hartree): -399.789163
Free energy at 298.15 K (Hartree): -399.830062
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1474.070724247
Atomization energy at 298.15 K (kcal/mol): -1482.528918058
Atomization enthalpy at 298.15 K (kcal/mol): -1490.826469565
Atomization free energy at 298.15 K (kcal/mol): -1373.634143743