Molecule SMILES: C1CC1C1COC=N1
Rotational constants A, B, C (GHz): 5.42153, 1.37111, 1.17126
Dipole moment mu (Debye): 1.5046
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1018.2288
Zero-point vibrational energy (Hartree): 0.144056
Internal energy at 0 K (Hartree): -363.860788
Internal energy at 298.15 K (Hartree): -363.853603
Enthalpy at 298.15 K (Hartree): -363.852659
Free energy at 298.15 K (Hartree): -363.893038
Heat capacity at 298.15 K (cal/mol K): 26.457
Atomization energy at 0 K (kcal/mol): -1649.8836858311
Atomization energy at 298.15 K (kcal/mol): -1660.4841953681
Atomization enthalpy at 298.15 K (kcal/mol): -1669.967738885
Atomization free energy at 298.15 K (kcal/mol): -1536.370445276