Molecule SMILES: CC12CC(CC1N2)=NO
Rotational constants A, B, C (GHz): 4.03157, 1.07402, 0.95454
Dipole moment mu (Debye): 1.1071
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1263.8108
Zero-point vibrational energy (Hartree): 0.159501
Internal energy at 0 K (Hartree): -419.165418
Internal energy at 298.15 K (Hartree): -419.156922
Enthalpy at 298.15 K (Hartree): -419.155978
Free energy at 298.15 K (Hartree): -419.198324
Heat capacity at 298.15 K (cal/mol K): 33.031
Atomization energy at 0 K (kcal/mol): -1788.246910295
Atomization energy at 298.15 K (kcal/mol): -1799.8018610211
Atomization enthalpy at 298.15 K (kcal/mol): -1810.470769039
Atomization free energy at 298.15 K (kcal/mol): -1659.0246094341