Molecule SMILES: CC1(CC1)N1CC1C=O
Rotational constants A, B, C (GHz): 2.77512, 1.18583, 1.04281
Dipole moment mu (Debye): 2.8615
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1236.2304
Zero-point vibrational energy (Hartree): 0.168631
Internal energy at 0 K (Hartree): -403.109645
Internal energy at 298.15 K (Hartree): -403.100452
Enthalpy at 298.15 K (Hartree): -403.099507
Free energy at 298.15 K (Hartree): -403.143697
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1901.853022182
Atomization energy at 298.15 K (kcal/mol): -1913.8597793881
Atomization enthalpy at 298.15 K (kcal/mol): -1925.121055902
Atomization free energy at 298.15 K (kcal/mol): -1766.972472668