Molecule SMILES: CC1CC=CC1=NO
Rotational constants A, B, C (GHz): 3.2101, 1.79812, 1.22534
Dipole moment mu (Debye): 1.1905
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 984.8898
Zero-point vibrational energy (Hartree): 0.142334
Internal energy at 0 K (Hartree): -363.845436
Internal energy at 298.15 K (Hartree): -363.837548
Enthalpy at 298.15 K (Hartree): -363.836604
Free energy at 298.15 K (Hartree): -363.878051
Heat capacity at 298.15 K (cal/mol K): 29.448
Atomization energy at 0 K (kcal/mol): -1640.2501676631
Atomization energy at 298.15 K (kcal/mol): -1650.4095383731
Atomization enthalpy at 298.15 K (kcal/mol): -1659.89308189
Atomization free energy at 298.15 K (kcal/mol): -1526.9659678931