Molecule SMILES: CC1CC2CC(=N)OC12
Rotational constants A, B, C (GHz): 2.82439, 1.45366, 1.17389
Dipole moment mu (Debye): 3.1605
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1123.6641
Zero-point vibrational energy (Hartree): 0.172691
Internal energy at 0 K (Hartree): -403.170608
Internal energy at 298.15 K (Hartree): -403.162547
Enthalpy at 298.15 K (Hartree): -403.161603
Free energy at 298.15 K (Hartree): -403.203512
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1940.1078533491
Atomization energy at 298.15 K (kcal/mol): -1952.8249507431
Atomization enthalpy at 298.15 K (kcal/mol): -1964.086854766
Atomization free energy at 298.15 K (kcal/mol): -1804.5069235031