Molecule SMILES: CC12CC1C(C=C2)=NO
Rotational constants A, B, C (GHz): 4.06189, 1.10072, 0.98814
Dipole moment mu (Debye): 1.309
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1233.9497
Zero-point vibrational energy (Hartree): 0.147594
Internal energy at 0 K (Hartree): -401.914694
Internal energy at 298.15 K (Hartree): -401.906469
Enthalpy at 298.15 K (Hartree): -401.905525
Free energy at 298.15 K (Hartree): -401.947085
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1779.8621350371
Atomization energy at 298.15 K (kcal/mol): -1790.6992154671
Atomization enthalpy at 298.15 K (kcal/mol): -1800.77512748
Atomization free energy at 298.15 K (kcal/mol): -1657.3102548461