Molecule SMILES: CC1=CN(CCC1=O)C
Rotational constants A, B, C (GHz): 2.77696, 1.33539, 0.93448
Dipole moment mu (Debye): 4.9954
Isotropic polarizability alpha (Bohr^3): 87.26
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1276.3075
Zero-point vibrational energy (Hartree): 0.171385
Internal energy at 0 K (Hartree): -403.193702
Internal energy at 298.15 K (Hartree): -403.184505
Enthalpy at 298.15 K (Hartree): -403.18356
Free energy at 298.15 K (Hartree): -403.227553
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -1954.599546195
Atomization energy at 298.15 K (kcal/mol): -1966.603793365
Atomization enthalpy at 298.15 K (kcal/mol): -1977.865069879
Atomization free energy at 298.15 K (kcal/mol): -1819.592867372