Molecule SMILES: CC12CC1CC2OC=N
Rotational constants A, B, C (GHz): 3.20799, 1.02145, 0.91086
Dipole moment mu (Debye): 3.475
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1364.7699
Zero-point vibrational energy (Hartree): 0.170188
Internal energy at 0 K (Hartree): -403.122654
Internal energy at 298.15 K (Hartree): -403.113539
Enthalpy at 298.15 K (Hartree): -403.112595
Free energy at 298.15 K (Hartree): -403.157394
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1910.0162867631
Atomization energy at 298.15 K (kcal/mol): -1922.0719896711
Atomization enthalpy at 298.15 K (kcal/mol): -1933.333893694
Atomization free energy at 298.15 K (kcal/mol): -1775.5674634411