Molecule SMILES: Cc1c[nH]nc1CCO
Rotational constants A, B, C (GHz): 2.95745, 1.01527, 0.80716
Dipole moment mu (Debye): 2.6063
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1420.0979
Zero-point vibrational energy (Hartree): 0.160053
Internal energy at 0 K (Hartree): -419.231867
Internal energy at 298.15 K (Hartree): -419.222406
Enthalpy at 298.15 K (Hartree): -419.221462
Free energy at 298.15 K (Hartree): -419.267116
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1829.944255836
Atomization energy at 298.15 K (kcal/mol): -1840.893660377
Atomization enthalpy at 298.15 K (kcal/mol): -1851.562568395
Atomization free energy at 298.15 K (kcal/mol): -1702.192208562