Molecule SMILES: CCC1CN2C1CC2=O
Rotational constants A, B, C (GHz): 2.95315, 1.1409, 1.12168
Dipole moment mu (Debye): 3.8016
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1224.7483
Zero-point vibrational energy (Hartree): 0.171444
Internal energy at 0 K (Hartree): -403.144026
Internal energy at 298.15 K (Hartree): -403.135522
Enthalpy at 298.15 K (Hartree): -403.134578
Free energy at 298.15 K (Hartree): -403.177551
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1923.427409111
Atomization energy at 298.15 K (kcal/mol): -1935.866520018
Atomization enthalpy at 298.15 K (kcal/mol): -1947.128424041
Atomization free energy at 298.15 K (kcal/mol): -1788.216162354