Molecule SMILES: CC12CC1(O)C1(C)NC21
Rotational constants A, B, C (GHz): 2.4764, 1.62311, 1.34875
Dipole moment mu (Debye): 1.7369
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1066.904
Zero-point vibrational energy (Hartree): 0.169904
Internal energy at 0 K (Hartree): -403.094826
Internal energy at 298.15 K (Hartree): -403.085888
Enthalpy at 298.15 K (Hartree): -403.084944
Free energy at 298.15 K (Hartree): -403.127645
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1892.5539663111
Atomization energy at 298.15 K (kcal/mol): -1904.7207383121
Atomization enthalpy at 298.15 K (kcal/mol): -1915.982642335
Atomization free energy at 298.15 K (kcal/mol): -1756.8996982