Molecule SMILES: CC1CCC2=C1N=CO2
Rotational constants A, B, C (GHz): 2.90687, 1.61864, 1.09748
Dipole moment mu (Debye): 1.7548
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1096.4116
Zero-point vibrational energy (Hartree): 0.150513
Internal energy at 0 K (Hartree): -401.990392
Internal energy at 298.15 K (Hartree): -401.982911
Enthalpy at 298.15 K (Hartree): -401.981967
Free energy at 298.15 K (Hartree): -402.022499
Heat capacity at 298.15 K (cal/mol K): 28.776
Atomization energy at 0 K (kcal/mol): -1827.3633113191
Atomization energy at 298.15 K (kcal/mol): -1838.6672584451
Atomization enthalpy at 298.15 K (kcal/mol): -1848.743170458
Atomization free energy at 298.15 K (kcal/mol): -1704.6332185721