Molecule SMILES: CC1=CC(=NO)CCC1
Rotational constants A, B, C (GHz): 2.46244, 1.27055, 0.87144
Dipole moment mu (Debye): 1.5602
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1344.9943
Zero-point vibrational energy (Hartree): 0.171477
Internal energy at 0 K (Hartree): -403.14539
Internal energy at 298.15 K (Hartree): -403.136525
Enthalpy at 298.15 K (Hartree): -403.135581
Free energy at 298.15 K (Hartree): -403.178764
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1924.2833313871
Atomization energy at 298.15 K (kcal/mol): -1936.4959115451
Atomization enthalpy at 298.15 K (kcal/mol): -1947.757815568
Atomization free energy at 298.15 K (kcal/mol): -1788.9773307711