Molecule SMILES: CC1=CN(CCC1)C=O
Rotational constants A, B, C (GHz): 2.54268, 1.28684, 0.88958
Dipole moment mu (Debye): 3.9937
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1321.116
Zero-point vibrational energy (Hartree): 0.172493
Internal energy at 0 K (Hartree): -403.204703
Internal energy at 298.15 K (Hartree): -403.196051
Enthalpy at 298.15 K (Hartree): -403.195107
Free energy at 298.15 K (Hartree): -403.23801
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1961.502772704
Atomization energy at 298.15 K (kcal/mol): -1973.8490122791
Atomization enthalpy at 298.15 K (kcal/mol): -1985.110916302
Atomization free energy at 298.15 K (kcal/mol): -1826.154728985