Molecule SMILES: CC1(CN1C=O)C1CO1
Rotational constants A, B, C (GHz): 3.00529, 1.1254, 1.03366
Dipole moment mu (Debye): 3.2074
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1218.6782
Zero-point vibrational energy (Hartree): 0.145632
Internal energy at 0 K (Hartree): -439.055091
Internal energy at 298.15 K (Hartree): -439.046082
Enthalpy at 298.15 K (Hartree): -439.045138
Free energy at 298.15 K (Hartree): -439.089232
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1731.286663347
Atomization energy at 298.15 K (kcal/mol): -1741.6311492121
Atomization enthalpy at 298.15 K (kcal/mol): -1751.707061225
Atomization free energy at 298.15 K (kcal/mol): -1609.576900234