Molecule SMILES: CCC1C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.35151, 1.24768, 1.15967
Dipole moment mu (Debye): 2.1172
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1159.5744
Zero-point vibrational energy (Hartree): 0.173186
Internal energy at 0 K (Hartree): -403.146056
Internal energy at 298.15 K (Hartree): -403.138227
Enthalpy at 298.15 K (Hartree): -403.137283
Free energy at 298.15 K (Hartree): -403.178445
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1924.7012523811
Atomization energy at 298.15 K (kcal/mol): -1937.563931863
Atomization enthalpy at 298.15 K (kcal/mol): -1948.825835886
Atomization free energy at 298.15 K (kcal/mol): -1788.7771554001