Molecule SMILES: CC1(C)C2CC2OC1=N
Rotational constants A, B, C (GHz): 2.23229, 1.79623, 1.40393
Dipole moment mu (Debye): 2.7272
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1036.9109
Zero-point vibrational energy (Hartree): 0.171019
Internal energy at 0 K (Hartree): -403.162383
Internal energy at 298.15 K (Hartree): -403.153871
Enthalpy at 298.15 K (Hartree): -403.152927
Free energy at 298.15 K (Hartree): -403.194994
Heat capacity at 298.15 K (cal/mol K): 33.578
Atomization energy at 0 K (kcal/mol): -1934.946591824
Atomization energy at 298.15 K (kcal/mol): -1947.3806826591
Atomization enthalpy at 298.15 K (kcal/mol): -1958.642586682
Atomization free energy at 298.15 K (kcal/mol): -1799.1618018411