Molecule SMILES: N=C1OCCC1CC#C
Rotational constants A, B, C (GHz): 2.95704, 1.22817, 0.97265
Dipole moment mu (Debye): 3.2682
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1225.7423
Zero-point vibrational energy (Hartree): 0.147823
Internal energy at 0 K (Hartree): -401.935209
Internal energy at 298.15 K (Hartree): -401.926525
Enthalpy at 298.15 K (Hartree): -401.925581
Free energy at 298.15 K (Hartree): -401.969099
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1792.735482172
Atomization energy at 298.15 K (kcal/mol): -1803.284535971
Atomization enthalpy at 298.15 K (kcal/mol): -1813.360447984
Atomization free energy at 298.15 K (kcal/mol): -1671.124237972