Molecule SMILES: CC12CC1(C)C(=N)OC2
Rotational constants A, B, C (GHz): 2.4503, 1.70305, 1.22572
Dipole moment mu (Debye): 3.1412
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1087.5134
Zero-point vibrational energy (Hartree): 0.17107
Internal energy at 0 K (Hartree): -403.172698
Internal energy at 298.15 K (Hartree): -403.16387
Enthalpy at 298.15 K (Hartree): -403.162926
Free energy at 298.15 K (Hartree): -403.205681
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1941.4193471591
Atomization energy at 298.15 K (kcal/mol): -1953.65514515
Atomization enthalpy at 298.15 K (kcal/mol): -1964.917049173
Atomization free energy at 298.15 K (kcal/mol): -1805.8679905241