Molecule SMILES: CCC1N=C(C)OC1C
Rotational constants A, B, C (GHz): 2.15737, 1.36779, 0.92016
Dipole moment mu (Debye): 1.3127
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1364.9445
Zero-point vibrational energy (Hartree): 0.193463
Internal energy at 0 K (Hartree): -404.390605
Internal energy at 298.15 K (Hartree): -404.380615
Enthalpy at 298.15 K (Hartree): -404.379671
Free energy at 298.15 K (Hartree): -404.42618
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -2077.815330908
Atomization energy at 298.15 K (kcal/mol): -2091.099068929
Atomization enthalpy at 298.15 K (kcal/mol): -2103.546964962
Atomization free energy at 298.15 K (kcal/mol): -1930.519515829