Molecule SMILES: CC12CC1C1C2OC1=N
Rotational constants A, B, C (GHz): 3.95355, 1.32916, 1.22389
Dipole moment mu (Debye): 3.0198
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1068.8456
Zero-point vibrational energy (Hartree): 0.148049
Internal energy at 0 K (Hartree): -401.909492
Internal energy at 298.15 K (Hartree): -401.901879
Enthalpy at 298.15 K (Hartree): -401.900935
Free energy at 298.15 K (Hartree): -401.941334
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1776.5978332191
Atomization energy at 298.15 K (kcal/mol): -1787.8189491571
Atomization enthalpy at 298.15 K (kcal/mol): -1797.89486117
Atomization free energy at 298.15 K (kcal/mol): -1653.7014505871