Molecule SMILES: CC1=CNC(=O)CCC1
Rotational constants A, B, C (GHz): 3.08175, 1.20686, 0.9116
Dipole moment mu (Debye): 3.2115
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1297.4922
Zero-point vibrational energy (Hartree): 0.173011
Internal energy at 0 K (Hartree): -403.206728
Internal energy at 298.15 K (Hartree): -403.198076
Enthalpy at 298.15 K (Hartree): -403.197132
Free energy at 298.15 K (Hartree): -403.240083
Heat capacity at 298.15 K (cal/mol K): 33.104
Atomization energy at 0 K (kcal/mol): -1962.773478429
Atomization energy at 298.15 K (kcal/mol): -1975.1197180041
Atomization enthalpy at 298.15 K (kcal/mol): -1986.381622027
Atomization free energy at 298.15 K (kcal/mol): -1827.455555142