Molecule SMILES: CCC12CCC1N=CO2
Rotational constants A, B, C (GHz): 2.70719, 1.54991, 1.22207
Dipole moment mu (Debye): 1.818
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1099.3862
Zero-point vibrational energy (Hartree): 0.172046
Internal energy at 0 K (Hartree): -403.164511
Internal energy at 298.15 K (Hartree): -403.156253
Enthalpy at 298.15 K (Hartree): -403.155309
Free energy at 298.15 K (Hartree): -403.197504
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1936.2819309761
Atomization energy at 298.15 K (kcal/mol): -1948.8754090971
Atomization enthalpy at 298.15 K (kcal/mol): -1960.13731312
Atomization free energy at 298.15 K (kcal/mol): -1800.7368494311