Molecule SMILES: CC1(C)CC2C1OC2=N
Rotational constants A, B, C (GHz): 3.42448, 1.25656, 1.16538
Dipole moment mu (Debye): 2.81
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1150.725
Zero-point vibrational energy (Hartree): 0.170571
Internal energy at 0 K (Hartree): -403.143715
Internal energy at 298.15 K (Hartree): -403.135144
Enthalpy at 298.15 K (Hartree): -403.134199
Free energy at 298.15 K (Hartree): -403.176605
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1923.2322538121
Atomization energy at 298.15 K (kcal/mol): -1935.6293216161
Atomization enthalpy at 298.15 K (kcal/mol): -1946.89059813
Atomization free energy at 298.15 K (kcal/mol): -1787.6225388401