Molecule SMILES: C1C=CCC(=NO)C=C1
Rotational constants A, B, C (GHz): 3.07923, 1.23845, 0.95193
Dipole moment mu (Debye): 1.1642
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1232.5877
Zero-point vibrational energy (Hartree): 0.1485
Internal energy at 0 K (Hartree): -401.919109
Internal energy at 298.15 K (Hartree): -401.910816
Enthalpy at 298.15 K (Hartree): -401.909872
Free energy at 298.15 K (Hartree): -401.952482
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1782.632587272
Atomization energy at 298.15 K (kcal/mol): -1793.4269970901
Atomization enthalpy at 298.15 K (kcal/mol): -1803.502909103
Atomization free energy at 298.15 K (kcal/mol): -1660.696920919