Molecule SMILES: CC1=CCN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.35224, 1.60026, 1.4612
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1022.9572
Zero-point vibrational energy (Hartree): 0.147147
Internal energy at 0 K (Hartree): -401.939542
Internal energy at 298.15 K (Hartree): -401.931347
Enthalpy at 298.15 K (Hartree): -401.930403
Free energy at 298.15 K (Hartree): -401.972171
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1795.4544786691
Atomization energy at 298.15 K (kcal/mol): -1806.3103843691
Atomization enthalpy at 298.15 K (kcal/mol): -1816.386296382
Atomization free energy at 298.15 K (kcal/mol): -1673.05194562