Molecule SMILES: CC1COC1CNC=O
Rotational constants A, B, C (GHz): 3.48088, 0.85131, 0.72922
Dipole moment mu (Debye): 3.6674
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1560.3993
Zero-point vibrational energy (Hartree): 0.170725
Internal energy at 0 K (Hartree): -440.294266
Internal energy at 298.15 K (Hartree): -440.284639
Enthalpy at 298.15 K (Hartree): -440.283695
Free energy at 298.15 K (Hartree): -440.330357
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1881.0285085081
Atomization energy at 298.15 K (kcal/mol): -1892.7622992991
Atomization enthalpy at 298.15 K (kcal/mol): -1904.024203322
Atomization free energy at 298.15 K (kcal/mol): -1747.171426173