Molecule SMILES: N=C1OCC1CC#C
Rotational constants A, B, C (GHz): 4.0584, 1.43046, 1.11414
Dipole moment mu (Debye): 2.6107
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1025.5106
Zero-point vibrational energy (Hartree): 0.118013
Internal energy at 0 K (Hartree): -362.622791
Internal energy at 298.15 K (Hartree): -362.614981
Enthalpy at 298.15 K (Hartree): -362.614036
Free energy at 298.15 K (Hartree): -362.65553
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1500.881046272
Atomization energy at 298.15 K (kcal/mol): -1509.312257196
Atomization enthalpy at 298.15 K (kcal/mol): -1517.609181194
Atomization free energy at 298.15 K (kcal/mol): -1401.04561939