Molecule SMILES: CCC1CC(C=C1)=NO
Rotational constants A, B, C (GHz): 5.17707, 0.80215, 0.72528
Dipole moment mu (Debye): 1.4236
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1581.8049
Zero-point vibrational energy (Hartree): 0.170647
Internal energy at 0 K (Hartree): -403.132743
Internal energy at 298.15 K (Hartree): -403.12348
Enthalpy at 298.15 K (Hartree): -403.122536
Free energy at 298.15 K (Hartree): -403.167513
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -1916.3472250641
Atomization energy at 298.15 K (kcal/mol): -1928.3100566401
Atomization enthalpy at 298.15 K (kcal/mol): -1939.571960663
Atomization free energy at 298.15 K (kcal/mol): -1781.9172270121