Molecule SMILES: CCCC1NC1COC
Rotational constants A, B, C (GHz): 3.65367, 0.60834, 0.55625
Dipole moment mu (Debye): 1.299
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 2108.1213
Zero-point vibrational energy (Hartree): 0.215888
Internal energy at 0 K (Hartree): -405.51591
Internal energy at 298.15 K (Hartree): -405.504869
Enthalpy at 298.15 K (Hartree): -405.503925
Free energy at 298.15 K (Hartree): -405.553439
Heat capacity at 298.15 K (cal/mol K): 38.813
Atomization energy at 0 K (kcal/mol): -2156.1027262391
Atomization energy at 298.15 K (kcal/mol): -2170.504057789
Atomization enthalpy at 298.15 K (kcal/mol): -2184.137945832
Atomization free energy at 298.15 K (kcal/mol): -1996.6621019741