Molecule SMILES: CC1(CC1)C(=NO)CO
Rotational constants A, B, C (GHz): 2.13607, 1.31228, 1.02709
Dipole moment mu (Debye): 2.1301
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1260.1305
Zero-point vibrational energy (Hartree): 0.168285
Internal energy at 0 K (Hartree): -440.226581
Internal energy at 298.15 K (Hartree): -440.216456
Enthalpy at 298.15 K (Hartree): -440.215512
Free energy at 298.15 K (Hartree): -440.26157
Heat capacity at 298.15 K (cal/mol K): 37.349
Atomization energy at 0 K (kcal/mol): -1838.5555618431
Atomization energy at 298.15 K (kcal/mol): -1849.9768531521
Atomization enthalpy at 298.15 K (kcal/mol): -1861.238757175
Atomization free energy at 298.15 K (kcal/mol): -1704.0069645901