Molecule SMILES: CC1CCC2C1OC2=N
Rotational constants A, B, C (GHz): 3.19719, 1.3118, 1.02923
Dipole moment mu (Debye): 2.8931
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1200.2009
Zero-point vibrational energy (Hartree): 0.172905
Internal energy at 0 K (Hartree): -403.170359
Internal energy at 298.15 K (Hartree): -403.162283
Enthalpy at 298.15 K (Hartree): -403.161339
Free energy at 298.15 K (Hartree): -403.203143
Heat capacity at 298.15 K (cal/mol K): 31.437
Atomization energy at 0 K (kcal/mol): -1939.9516036081
Atomization energy at 298.15 K (kcal/mol): -1952.6592883671
Atomization enthalpy at 298.15 K (kcal/mol): -1963.92119239
Atomization free energy at 298.15 K (kcal/mol): -1804.2753726821