Molecule SMILES: CCC12CC1(C)N=CO2
Rotational constants A, B, C (GHz): 2.62637, 1.49715, 1.14911
Dipole moment mu (Debye): 1.685
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1149.1585
Zero-point vibrational energy (Hartree): 0.17044
Internal energy at 0 K (Hartree): -403.161642
Internal energy at 298.15 K (Hartree): -403.152805
Enthalpy at 298.15 K (Hartree): -403.151861
Free energy at 298.15 K (Hartree): -403.194957
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1934.481607655
Atomization energy at 298.15 K (kcal/mol): -1946.7117580651
Atomization enthalpy at 298.15 K (kcal/mol): -1957.973662088
Atomization free energy at 298.15 K (kcal/mol): -1799.1385840081