Molecule SMILES: CCCc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 4.50954, 0.79487, 0.71188
Dipole moment mu (Debye): 2.5852
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1613.175
Zero-point vibrational energy (Hartree): 0.159744
Internal energy at 0 K (Hartree): -419.25302
Internal energy at 298.15 K (Hartree): -419.243642
Enthalpy at 298.15 K (Hartree): -419.242697
Free energy at 298.15 K (Hartree): -419.288173
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1843.217953713
Atomization energy at 298.15 K (kcal/mol): -1854.2194415011
Atomization enthalpy at 298.15 K (kcal/mol): -1864.8877220101
Atomization free energy at 298.15 K (kcal/mol): -1715.405665575