Molecule SMILES: OCC1C2C3N1C2C3=O
Rotational constants A, B, C (GHz): 5.51305, 0.99494, 0.97478
Dipole moment mu (Debye): 2.3074
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1199.1907
Zero-point vibrational energy (Hartree): 0.124161
Internal energy at 0 K (Hartree): -437.78437
Internal energy at 298.15 K (Hartree): -437.776906
Enthalpy at 298.15 K (Hartree): -437.775962
Free energy at 298.15 K (Hartree): -437.816695
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1561.7494192721
Atomization energy at 298.15 K (kcal/mol): -1571.2863010541
Atomization enthalpy at 298.15 K (kcal/mol): -1580.176221057
Atomization free energy at 298.15 K (kcal/mol): -1452.2710615871