Molecule SMILES: CC1C2CC1OC(=N)C2
Rotational constants A, B, C (GHz): 3.43854, 1.2978, 1.2146
Dipole moment mu (Debye): 3.369
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1120.2039
Zero-point vibrational energy (Hartree): 0.172943
Internal energy at 0 K (Hartree): -403.159656
Internal energy at 298.15 K (Hartree): -403.151821
Enthalpy at 298.15 K (Hartree): -403.150877
Free energy at 298.15 K (Hartree): -403.191908
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1933.2353747811
Atomization energy at 298.15 K (kcal/mol): -1946.0942892091
Atomization enthalpy at 298.15 K (kcal/mol): -1957.356193232
Atomization free energy at 298.15 K (kcal/mol): -1797.2253090671