Molecule SMILES: N=C1OCCC1C#C
Rotational constants A, B, C (GHz): 2.90738, 2.05371, 1.48311
Dipole moment mu (Debye): 3.0456
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 870.1087
Zero-point vibrational energy (Hartree): 0.119582
Internal energy at 0 K (Hartree): -362.646951
Internal energy at 298.15 K (Hartree): -362.639658
Enthalpy at 298.15 K (Hartree): -362.638714
Free energy at 298.15 K (Hartree): -362.678654
Heat capacity at 298.15 K (cal/mol K): 27.23
Atomization energy at 0 K (kcal/mol): -1516.041663712
Atomization energy at 298.15 K (kcal/mol): -1524.797296789
Atomization enthalpy at 298.15 K (kcal/mol): -1533.094848296
Atomization free energy at 298.15 K (kcal/mol): -1415.556137506