Molecule SMILES: CN(CC1CC1)C=O
Rotational constants A, B, C (GHz): 4.22656, 1.11624, 1.00799
Dipole moment mu (Debye): 3.8946
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1211.949
Zero-point vibrational energy (Hartree): 0.165174
Internal energy at 0 K (Hartree): -365.072982
Internal energy at 298.15 K (Hartree): -365.064127
Enthalpy at 298.15 K (Hartree): -365.063183
Free energy at 298.15 K (Hartree): -365.107398
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1782.694710663
Atomization energy at 298.15 K (kcal/mol): -1794.024385658
Atomization enthalpy at 298.15 K (kcal/mol): -1804.693921185
Atomization free energy at 298.15 K (kcal/mol): -1657.16969283