Molecule SMILES: CC1(C2(CC2)N=CO1)C
Rotational constants A, B, C (GHz): 2.21466, 1.80772, 1.4106
Dipole moment mu (Debye): 1.7438
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1035.6593
Zero-point vibrational energy (Hartree): 0.17041
Internal energy at 0 K (Hartree): -403.162918
Internal energy at 298.15 K (Hartree): -403.154285
Enthalpy at 298.15 K (Hartree): -403.153341
Free energy at 298.15 K (Hartree): -403.196197
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1935.282309139
Atomization energy at 298.15 K (kcal/mol): -1947.640471385
Atomization enthalpy at 298.15 K (kcal/mol): -1958.902375408
Atomization free energy at 298.15 K (kcal/mol): -1799.916695168