Molecule SMILES: N=C1OCC2=CCCC12
Rotational constants A, B, C (GHz): 2.95292, 1.61027, 1.10855
Dipole moment mu (Debye): 3.0034
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1081.9024
Zero-point vibrational energy (Hartree): 0.150596
Internal energy at 0 K (Hartree): -401.977381
Internal energy at 298.15 K (Hartree): -401.9701
Enthalpy at 298.15 K (Hartree): -401.969156
Free energy at 298.15 K (Hartree): -402.009275
Heat capacity at 298.15 K (cal/mol K): 28.567
Atomization energy at 0 K (kcal/mol): -1819.19879172
Atomization energy at 298.15 K (kcal/mol): -1830.628240646
Atomization enthalpy at 298.15 K (kcal/mol): -1840.704152659
Atomization free energy at 298.15 K (kcal/mol): -1696.335039556