Molecule SMILES: CCN=C1NCC1O
Rotational constants A, B, C (GHz): 4.13485, 1.20023, 0.99075
Dipole moment mu (Debye): 2.3962
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1208.8317
Zero-point vibrational energy (Hartree): 0.152989
Internal energy at 0 K (Hartree): -381.106237
Internal energy at 298.15 K (Hartree): -381.097266
Enthalpy at 298.15 K (Hartree): -381.096322
Free energy at 298.15 K (Hartree): -381.140614
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1654.958351114
Atomization energy at 298.15 K (kcal/mol): -1665.326054812
Atomization enthalpy at 298.15 K (kcal/mol): -1675.402594334
Atomization free energy at 298.15 K (kcal/mol): -1535.786234397