Molecule SMILES: CC1CC=CC(C1)=NO
Rotational constants A, B, C (GHz): 3.24084, 1.08423, 0.84481
Dipole moment mu (Debye): 1.2014
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1377.5008
Zero-point vibrational energy (Hartree): 0.171543
Internal energy at 0 K (Hartree): -403.139917
Internal energy at 298.15 K (Hartree): -403.131171
Enthalpy at 298.15 K (Hartree): -403.130227
Free energy at 298.15 K (Hartree): -403.173071
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -1920.8489746301
Atomization energy at 298.15 K (kcal/mol): -1933.1362283591
Atomization enthalpy at 298.15 K (kcal/mol): -1944.398132382
Atomization free energy at 298.15 K (kcal/mol): -1785.4049220341