Molecule SMILES: C1CC1CC(=NO)CO
Rotational constants A, B, C (GHz): 3.2092, 0.86672, 0.74014
Dipole moment mu (Debye): 1.5215
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1555.5958
Zero-point vibrational energy (Hartree): 0.169662
Internal energy at 0 K (Hartree): -440.222903
Internal energy at 298.15 K (Hartree): -440.213146
Enthalpy at 298.15 K (Hartree): -440.212202
Free energy at 298.15 K (Hartree): -440.258247
Heat capacity at 298.15 K (cal/mol K): 35.955
Atomization energy at 0 K (kcal/mol): -1836.2475837411
Atomization energy at 298.15 K (kcal/mol): -1847.8997983621
Atomization enthalpy at 298.15 K (kcal/mol): -1859.161702385
Atomization free energy at 298.15 K (kcal/mol): -1701.9217521831