Molecule SMILES: N=C1OCCCCO1
Rotational constants A, B, C (GHz): 3.2658, 2.09946, 1.54407
Dipole moment mu (Debye): 3.9615
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 855.6424
Zero-point vibrational energy (Hartree): 0.144571
Internal energy at 0 K (Hartree): -401.010704
Internal energy at 298.15 K (Hartree): -401.003552
Enthalpy at 298.15 K (Hartree): -401.002608
Free energy at 298.15 K (Hartree): -401.042374
Heat capacity at 298.15 K (cal/mol K): 26.98
Atomization energy at 0 K (kcal/mol): -1607.281472312
Atomization energy at 298.15 K (kcal/mol): -1617.902062137
Atomization enthalpy at 298.15 K (kcal/mol): -1627.385605654
Atomization free energy at 298.15 K (kcal/mol): -1493.148252865