Molecule SMILES: CCCOc1cnc[nH]1
Rotational constants A, B, C (GHz): 6.36983, 0.71151, 0.64777
Dipole moment mu (Debye): 3.5123
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1726.3039
Zero-point vibrational energy (Hartree): 0.160227
Internal energy at 0 K (Hartree): -419.239826
Internal energy at 298.15 K (Hartree): -419.230766
Enthalpy at 298.15 K (Hartree): -419.229822
Free energy at 298.15 K (Hartree): -419.27468
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1834.9385999671
Atomization energy at 298.15 K (kcal/mol): -1846.139635617
Atomization enthalpy at 298.15 K (kcal/mol): -1856.808543635
Atomization free energy at 298.15 K (kcal/mol): -1706.938686638