Molecule SMILES: CC12CC1OC(=O)N2
Rotational constants A, B, C (GHz): 4.3236, 1.81998, 1.50651
Dipole moment mu (Debye): 4.9735
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 843.8218
Zero-point vibrational energy (Hartree): 0.119473
Internal energy at 0 K (Hartree): -399.836647
Internal energy at 298.15 K (Hartree): -399.829702
Enthalpy at 298.15 K (Hartree): -399.828758
Free energy at 298.15 K (Hartree): -399.867529
Heat capacity at 298.15 K (cal/mol K): 26.704
Atomization energy at 0 K (kcal/mol): -1498.4017582131
Atomization energy at 298.15 K (kcal/mol): -1507.375136913
Atomization enthalpy at 298.15 K (kcal/mol): -1515.67268842
Atomization free energy at 298.15 K (kcal/mol): -1397.145023446