Molecule SMILES: CC1C(=N)OC2CC12C
Rotational constants A, B, C (GHz): 2.49918, 1.62303, 1.20385
Dipole moment mu (Debye): 2.8982
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1103.527
Zero-point vibrational energy (Hartree): 0.170936
Internal energy at 0 K (Hartree): -403.165494
Internal energy at 298.15 K (Hartree): -403.156822
Enthalpy at 298.15 K (Hartree): -403.155878
Free energy at 298.15 K (Hartree): -403.198457
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -1936.898772323
Atomization energy at 298.15 K (kcal/mol): -1949.232461718
Atomization enthalpy at 298.15 K (kcal/mol): -1960.494365741
Atomization free energy at 298.15 K (kcal/mol): -1801.3348655081