Molecule SMILES: CC1CC2CC1N=CO2
Rotational constants A, B, C (GHz): 2.57123, 1.76335, 1.56051
Dipole moment mu (Debye): 2.0995
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 974.4704
Zero-point vibrational energy (Hartree): 0.174711
Internal energy at 0 K (Hartree): -403.181663
Internal energy at 298.15 K (Hartree): -403.174381
Enthalpy at 298.15 K (Hartree): -403.173437
Free energy at 298.15 K (Hartree): -403.213084
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1947.0449653441
Atomization energy at 298.15 K (kcal/mol): -1960.2508922491
Atomization enthalpy at 298.15 K (kcal/mol): -1971.512796272
Atomization free energy at 298.15 K (kcal/mol): -1810.5134396511