Molecule SMILES: CC1CN(C=O)C1CO
Rotational constants A, B, C (GHz): 1.90425, 1.43062, 0.8815
Dipole moment mu (Debye): 5.1579
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1333.357
Zero-point vibrational energy (Hartree): 0.170007
Internal energy at 0 K (Hartree): -440.291598
Internal energy at 298.15 K (Hartree): -440.281694
Enthalpy at 298.15 K (Hartree): -440.28075
Free energy at 298.15 K (Hartree): -440.327318
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -1879.3543144961
Atomization energy at 298.15 K (kcal/mol): -1890.9142852941
Atomization enthalpy at 298.15 K (kcal/mol): -1902.176189317
Atomization free energy at 298.15 K (kcal/mol): -1745.264426322