Molecule SMILES: N=C1CC(CC#C)O1
Rotational constants A, B, C (GHz): 6.00339, 1.1337, 1.01136
Dipole moment mu (Debye): 2.4602
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1121.2901
Zero-point vibrational energy (Hartree): 0.117745
Internal energy at 0 K (Hartree): -362.629031
Internal energy at 298.15 K (Hartree): -362.621286
Enthalpy at 298.15 K (Hartree): -362.620342
Free energy at 298.15 K (Hartree): -362.661617
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1504.796702432
Atomization energy at 298.15 K (kcal/mol): -1513.268701441
Atomization enthalpy at 298.15 K (kcal/mol): -1521.566252948
Atomization free energy at 298.15 K (kcal/mol): -1404.865266673