Molecule SMILES: CC1C2C(CO)CCN12
Rotational constants A, B, C (GHz): 2.65921, 1.22233, 1.08429
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1237.517
Zero-point vibrational energy (Hartree): 0.19546
Internal energy at 0 K (Hartree): -404.323778
Internal energy at 298.15 K (Hartree): -404.314668
Enthalpy at 298.15 K (Hartree): -404.313724
Free energy at 298.15 K (Hartree): -404.357473
Heat capacity at 298.15 K (cal/mol K): 34.769
Atomization energy at 0 K (kcal/mol): -2035.8807869651
Atomization energy at 298.15 K (kcal/mol): -2049.7167329061
Atomization enthalpy at 298.15 K (kcal/mol): -2062.164628939
Atomization free energy at 298.15 K (kcal/mol): -1887.4052549661