Molecule SMILES: Cc1c(nco1)CCO
Rotational constants A, B, C (GHz): 3.12195, 0.97875, 0.78793
Dipole moment mu (Debye): 1.6034
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1431.1837
Zero-point vibrational energy (Hartree): 0.147546
Internal energy at 0 K (Hartree): -439.122755
Internal energy at 298.15 K (Hartree): -439.113594
Enthalpy at 298.15 K (Hartree): -439.11265
Free energy at 298.15 K (Hartree): -439.157664
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1773.7464323231
Atomization energy at 298.15 K (kcal/mol): -1783.99553682
Atomization enthalpy at 298.15 K (kcal/mol): -1794.071448833
Atomization free energy at 298.15 K (kcal/mol): -1652.5185961221