Molecule SMILES: CC1C2CC2COC1=N
Rotational constants A, B, C (GHz): 2.37459, 1.78273, 1.21604
Dipole moment mu (Debye): 3.1113
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1078.4991
Zero-point vibrational energy (Hartree): 0.172835
Internal energy at 0 K (Hartree): -403.159519
Internal energy at 298.15 K (Hartree): -403.151389
Enthalpy at 298.15 K (Hartree): -403.150445
Free energy at 298.15 K (Hartree): -403.192083
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1933.1494060481
Atomization energy at 298.15 K (kcal/mol): -1945.8232053211
Atomization enthalpy at 298.15 K (kcal/mol): -1957.085109344
Atomization free energy at 298.15 K (kcal/mol): -1797.3351231421