Molecule SMILES: CC12CC1CC(=O)N2
Rotational constants A, B, C (GHz): 3.9743, 1.76669, 1.45789
Dipole moment mu (Debye): 3.7944
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 894.5069
Zero-point vibrational energy (Hartree): 0.143363
Internal energy at 0 K (Hartree): -363.90408
Internal energy at 298.15 K (Hartree): -363.896863
Enthalpy at 298.15 K (Hartree): -363.895919
Free energy at 298.15 K (Hartree): -363.935212
Heat capacity at 298.15 K (cal/mol K): 28.337
Atomization energy at 0 K (kcal/mol): -1677.0498054591
Atomization energy at 298.15 K (kcal/mol): -1687.6302347081
Atomization enthalpy at 298.15 K (kcal/mol): -1697.113778225
Atomization free energy at 298.15 K (kcal/mol): -1562.8350098421