Molecule SMILES: CC1(C)C2CC1N=CO2
Rotational constants A, B, C (GHz): 2.69055, 1.73717, 1.57271
Dipole moment mu (Debye): 1.964
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 970.6147
Zero-point vibrational energy (Hartree): 0.172462
Internal energy at 0 K (Hartree): -403.147348
Internal energy at 298.15 K (Hartree): -403.139434
Enthalpy at 298.15 K (Hartree): -403.13849
Free energy at 298.15 K (Hartree): -403.179126
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1925.5119940091
Atomization energy at 298.15 K (kcal/mol): -1938.3213352261
Atomization enthalpy at 298.15 K (kcal/mol): -1949.583239249
Atomization free energy at 298.15 K (kcal/mol): -1789.2044890291