Molecule SMILES: CC(C)(c1cnon1)O
Rotational constants A, B, C (GHz): 3.23865, 1.21276, 1.08412
Dipole moment mu (Debye): 2.8617
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2905
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1152.389
Zero-point vibrational energy (Hartree): 0.13401
Internal energy at 0 K (Hartree): -455.11077
Internal energy at 298.15 K (Hartree): -455.101985
Enthalpy at 298.15 K (Hartree): -455.101041
Free energy at 298.15 K (Hartree): -455.144585
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1617.621565614
Atomization energy at 298.15 K (kcal/mol): -1627.2174332421
Atomization enthalpy at 298.15 K (kcal/mol): -1636.7003492501
Atomization free energy at 298.15 K (kcal/mol): -1502.0846085341