Molecule SMILES: CCC12CC1(C)OC=N2
Rotational constants A, B, C (GHz): 2.6559, 1.47549, 1.14155
Dipole moment mu (Debye): 1.5895
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1153.6972
Zero-point vibrational energy (Hartree): 0.170437
Internal energy at 0 K (Hartree): -403.161753
Internal energy at 298.15 K (Hartree): -403.152921
Enthalpy at 298.15 K (Hartree): -403.151977
Free energy at 298.15 K (Hartree): -403.195036
Heat capacity at 298.15 K (cal/mol K): 33.671
Atomization energy at 0 K (kcal/mol): -1934.551261154
Atomization energy at 298.15 K (kcal/mol): -1946.7845491091
Atomization enthalpy at 298.15 K (kcal/mol): -1958.046453132
Atomization free energy at 298.15 K (kcal/mol): -1799.1881572191