Molecule SMILES: CCC1CC=CC1=NO
Rotational constants A, B, C (GHz): 1.85281, 1.63908, 0.92898
Dipole moment mu (Debye): 1.1597
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1288.1123
Zero-point vibrational energy (Hartree): 0.170859
Internal energy at 0 K (Hartree): -403.132823
Internal energy at 298.15 K (Hartree): -403.123641
Enthalpy at 298.15 K (Hartree): -403.122697
Free energy at 298.15 K (Hartree): -403.167315
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -1916.3974257841
Atomization energy at 298.15 K (kcal/mol): -1928.4110855891
Atomization enthalpy at 298.15 K (kcal/mol): -1939.672989612
Atomization free energy at 298.15 K (kcal/mol): -1781.7929802301