Molecule SMILES: CCCC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.24585, 0.96066, 0.87667
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1393.0454
Zero-point vibrational energy (Hartree): 0.171333
Internal energy at 0 K (Hartree): -403.154702
Internal energy at 298.15 K (Hartree): -403.146127
Enthalpy at 298.15 K (Hartree): -403.145183
Free energy at 298.15 K (Hartree): -403.18838
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1930.1266951951
Atomization energy at 298.15 K (kcal/mol): -1942.5212529631
Atomization enthalpy at 298.15 K (kcal/mol): -1953.783156986
Atomization free energy at 298.15 K (kcal/mol): -1795.0114573151