Molecule SMILES: C1CC1CC2=NCCO2
Rotational constants A, B, C (GHz): 4.36178, 0.93475, 0.83446
Dipole moment mu (Debye): 1.3082
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1432.1392
Zero-point vibrational energy (Hartree): 0.172329
Internal energy at 0 K (Hartree): -403.157098
Internal energy at 298.15 K (Hartree): -403.148368
Enthalpy at 298.15 K (Hartree): -403.147423
Free energy at 298.15 K (Hartree): -403.192311
Heat capacity at 298.15 K (cal/mol K): 31.526
Atomization energy at 0 K (kcal/mol): -1931.6302067591
Atomization energy at 298.15 K (kcal/mol): -1943.9275006321
Atomization enthalpy at 298.15 K (kcal/mol): -1955.188777146
Atomization free energy at 298.15 K (kcal/mol): -1797.4781951941