Molecule SMILES: CCC1CC(=NO)C1O
Rotational constants A, B, C (GHz): 2.30318, 1.11755, 0.88247
Dipole moment mu (Debye): 1.3831
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1390.1762
Zero-point vibrational energy (Hartree): 0.168805
Internal energy at 0 K (Hartree): -440.232481
Internal energy at 298.15 K (Hartree): -440.222511
Enthalpy at 298.15 K (Hartree): -440.221567
Free energy at 298.15 K (Hartree): -440.267625
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -1842.2578649431
Atomization energy at 298.15 K (kcal/mol): -1853.7764201471
Atomization enthalpy at 298.15 K (kcal/mol): -1865.03832417
Atomization free energy at 298.15 K (kcal/mol): -1707.8065315851