Molecule SMILES: OC1CC1C1=NOC=C1
Rotational constants A, B, C (GHz): 3.91682, 1.13439, 0.99636
Dipole moment mu (Debye): 2.0638
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1173.8971
Zero-point vibrational energy (Hartree): 0.124943
Internal energy at 0 K (Hartree): -437.859554
Internal energy at 298.15 K (Hartree): -437.851938
Enthalpy at 298.15 K (Hartree): -437.850994
Free energy at 298.15 K (Hartree): -437.892131
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1608.928055928
Atomization energy at 298.15 K (kcal/mol): -1618.369556342
Atomization enthalpy at 298.15 K (kcal/mol): -1627.259476345
Atomization free energy at 298.15 K (kcal/mol): -1499.607830511