Molecule SMILES: Cc1c(non1)CCO
Rotational constants A, B, C (GHz): 3.07614, 1.00518, 0.80817
Dipole moment mu (Debye): 2.8168
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1384.1783
Zero-point vibrational energy (Hartree): 0.134898
Internal energy at 0 K (Hartree): -455.111314
Internal energy at 298.15 K (Hartree): -455.102225
Enthalpy at 298.15 K (Hartree): -455.101281
Free energy at 298.15 K (Hartree): -455.146398
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1617.96293051
Atomization energy at 298.15 K (kcal/mol): -1627.368035402
Atomization enthalpy at 298.15 K (kcal/mol): -1636.85095141
Atomization free energy at 298.15 K (kcal/mol): -1503.222282351