Molecule SMILES: CCC1OC2C1NC2=O
Rotational constants A, B, C (GHz): 3.17826, 1.14466, 1.1216
Dipole moment mu (Debye): 4.3274
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1187.2411
Zero-point vibrational energy (Hartree): 0.147825
Internal energy at 0 K (Hartree): -439.081364
Internal energy at 298.15 K (Hartree): -439.073102
Enthalpy at 298.15 K (Hartree): -439.072158
Free energy at 298.15 K (Hartree): -439.114576
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1747.7732073041
Atomization energy at 298.15 K (kcal/mol): -1758.586442392
Atomization enthalpy at 298.15 K (kcal/mol): -1768.662354405
Atomization free energy at 298.15 K (kcal/mol): -1625.48048833