Molecule SMILES: CC12CC1(C=O)N1CC21
Rotational constants A, B, C (GHz): 2.4749, 1.68748, 1.35928
Dipole moment mu (Debye): 2.7588
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1012.2433
Zero-point vibrational energy (Hartree): 0.146545
Internal energy at 0 K (Hartree): -401.90008
Internal energy at 298.15 K (Hartree): -401.891888
Enthalpy at 298.15 K (Hartree): -401.890944
Free energy at 298.15 K (Hartree): -401.93261
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1770.6917185111
Atomization energy at 298.15 K (kcal/mol): -1781.5495067381
Atomization enthalpy at 298.15 K (kcal/mol): -1791.625418751
Atomization free energy at 298.15 K (kcal/mol): -1648.2270620711