Molecule SMILES: CN1CC(C1)(CO)C=O
Rotational constants A, B, C (GHz): 3.01095, 1.09047, 0.94504
Dipole moment mu (Debye): 3.0917
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1312.1854
Zero-point vibrational energy (Hartree): 0.169341
Internal energy at 0 K (Hartree): -440.262443
Internal energy at 298.15 K (Hartree): -440.252962
Enthalpy at 298.15 K (Hartree): -440.252018
Free energy at 298.15 K (Hartree): -440.296813
Heat capacity at 298.15 K (cal/mol K): 34.737
Atomization energy at 0 K (kcal/mol): -1861.0592896011
Atomization energy at 298.15 K (kcal/mol): -1872.8846967061
Atomization enthalpy at 298.15 K (kcal/mol): -1884.146600729
Atomization free energy at 298.15 K (kcal/mol): -1726.122264277