Molecule SMILES: CC1N=C(C)OC1CO
Rotational constants A, B, C (GHz): 2.05379, 1.48534, 0.95306
Dipole moment mu (Debye): 0.6452
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1278.9299
Zero-point vibrational energy (Hartree): 0.170514
Internal energy at 0 K (Hartree): -440.312443
Internal energy at 298.15 K (Hartree): -440.302938
Enthalpy at 298.15 K (Hartree): -440.301994
Free energy at 298.15 K (Hartree): -440.347167
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1892.434739601
Atomization energy at 298.15 K (kcal/mol): -1904.24508649
Atomization enthalpy at 298.15 K (kcal/mol): -1915.506990513
Atomization free energy at 298.15 K (kcal/mol): -1757.719852463