Molecule SMILES: CN1CC1(CCO)C=O
Rotational constants A, B, C (GHz): 1.89682, 1.31471, 0.89596
Dipole moment mu (Debye): 2.4221
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1345.9207
Zero-point vibrational energy (Hartree): 0.1684
Internal energy at 0 K (Hartree): -440.255649
Internal energy at 298.15 K (Hartree): -440.245551
Enthalpy at 298.15 K (Hartree): -440.244607
Free energy at 298.15 K (Hartree): -440.290847
Heat capacity at 298.15 K (cal/mol K): 36.368
Atomization energy at 0 K (kcal/mol): -1856.795993455
Atomization energy at 298.15 K (kcal/mol): -1868.234227507
Atomization enthalpy at 298.15 K (kcal/mol): -1879.49613153
Atomization free energy at 298.15 K (kcal/mol): -1722.378545583