Molecule SMILES: N#CCOCCC1CO1
Rotational constants A, B, C (GHz): 8.21306, 0.50528, 0.495
Dipole moment mu (Debye): 4.1031
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 2120.3683
Zero-point vibrational energy (Hartree): 0.145684
Internal energy at 0 K (Hartree): -439.055604
Internal energy at 298.15 K (Hartree): -439.04593
Enthalpy at 298.15 K (Hartree): -439.044986
Free energy at 298.15 K (Hartree): -439.092045
Heat capacity at 298.15 K (cal/mol K): 32.75
Atomization energy at 0 K (kcal/mol): -1731.6085754641
Atomization energy at 298.15 K (kcal/mol): -1741.535767844
Atomization enthalpy at 298.15 K (kcal/mol): -1751.611679857
Atomization free energy at 298.15 K (kcal/mol): -1611.342083051