Molecule SMILES: CC1(C)C2CC2C1=NO
Rotational constants A, B, C (GHz): 2.30488, 1.56058, 1.24479
Dipole moment mu (Debye): 1.0552
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1110.5946
Zero-point vibrational energy (Hartree): 0.169259
Internal energy at 0 K (Hartree): -403.084652
Internal energy at 298.15 K (Hartree): -403.075477
Enthalpy at 298.15 K (Hartree): -403.074532
Free energy at 298.15 K (Hartree): -403.117782
Heat capacity at 298.15 K (cal/mol K): 35.63
Atomization energy at 0 K (kcal/mol): -1886.1696897451
Atomization energy at 298.15 K (kcal/mol): -1898.1877421131
Atomization enthalpy at 298.15 K (kcal/mol): -1909.449018627
Atomization free energy at 298.15 K (kcal/mol): -1750.7105769331