Molecule SMILES: O=CNC1(CC1)C1NC1
Rotational constants A, B, C (GHz): 2.84967, 1.24149, 1.00512
Dipole moment mu (Debye): 4.5309
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1219.554
Zero-point vibrational energy (Hartree): 0.159934
Internal energy at 0 K (Hartree): -419.186728
Internal energy at 298.15 K (Hartree): -419.178058
Enthalpy at 298.15 K (Hartree): -419.177114
Free energy at 298.15 K (Hartree): -419.220551
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1801.6191270851
Atomization energy at 298.15 K (kcal/mol): -1813.0648912451
Atomization enthalpy at 298.15 K (kcal/mol): -1823.733799263
Atomization free energy at 298.15 K (kcal/mol): -1672.9722519771