Molecule SMILES: CC12CC1(C)C(=N)O2
Rotational constants A, B, C (GHz): 2.90921, 2.10614, 1.56964
Dipole moment mu (Debye): 2.9374
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 883.4288
Zero-point vibrational energy (Hartree): 0.140944
Internal energy at 0 K (Hartree): -363.850707
Internal energy at 298.15 K (Hartree): -363.842697
Enthalpy at 298.15 K (Hartree): -363.841753
Free energy at 298.15 K (Hartree): -363.882658
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1643.5577676021
Atomization energy at 298.15 K (kcal/mol): -1653.6405822141
Atomization enthalpy at 298.15 K (kcal/mol): -1663.124125731
Atomization free energy at 298.15 K (kcal/mol): -1529.8569018561