Molecule SMILES: CC12CC1N1CC(=O)C21
Rotational constants A, B, C (GHz): 2.94149, 1.51888, 1.2718
Dipole moment mu (Debye): 2.3004
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1044.2958
Zero-point vibrational energy (Hartree): 0.147071
Internal energy at 0 K (Hartree): -401.894534
Internal energy at 298.15 K (Hartree): -401.886784
Enthalpy at 298.15 K (Hartree): -401.88584
Free energy at 298.15 K (Hartree): -401.926611
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1767.2115535971
Atomization energy at 298.15 K (kcal/mol): -1778.346700802
Atomization enthalpy at 298.15 K (kcal/mol): -1788.422612815
Atomization free energy at 298.15 K (kcal/mol): -1644.46263558