Molecule SMILES: CCCC1(N)COC1=O
Rotational constants A, B, C (GHz): 2.52774, 1.07548, 0.97732
Dipole moment mu (Debye): 2.8485
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1344.5429
Zero-point vibrational energy (Hartree): 0.170451
Internal energy at 0 K (Hartree): -440.310106
Internal energy at 298.15 K (Hartree): -440.30035
Enthalpy at 298.15 K (Hartree): -440.299406
Free energy at 298.15 K (Hartree): -440.345091
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -1890.9682510681
Atomization energy at 298.15 K (kcal/mol): -1902.621093198
Atomization enthalpy at 298.15 K (kcal/mol): -1913.882997221
Atomization free energy at 298.15 K (kcal/mol): -1756.4171437791