Molecule SMILES: CCC1OC(=N)C1C=O
Rotational constants A, B, C (GHz): 1.97708, 1.50333, 0.93609
Dipole moment mu (Debye): 1.8485
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1262.1984
Zero-point vibrational energy (Hartree): 0.145769
Internal energy at 0 K (Hartree): -439.097397
Internal energy at 298.15 K (Hartree): -439.08816
Enthalpy at 298.15 K (Hartree): -439.087216
Free energy at 298.15 K (Hartree): -439.132184
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1757.834059101
Atomization energy at 298.15 K (kcal/mol): -1768.035472914
Atomization enthalpy at 298.15 K (kcal/mol): -1778.111384927
Atomization free energy at 298.15 K (kcal/mol): -1636.529666802