Molecule SMILES: N=C1OC(=O)CC1C#C
Rotational constants A, B, C (GHz): 2.44502, 1.49284, 1.08684
Dipole moment mu (Debye): 2.1578
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1086.3732
Zero-point vibrational energy (Hartree): 0.100342
Internal energy at 0 K (Hartree): -436.702956
Internal energy at 298.15 K (Hartree): -436.695063
Enthalpy at 298.15 K (Hartree): -436.694119
Free energy at 298.15 K (Hartree): -436.736183
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1511.00402146
Atomization energy at 298.15 K (kcal/mol): -1518.494596393
Atomization enthalpy at 298.15 K (kcal/mol): -1526.198524386
Atomization free energy at 298.15 K (kcal/mol): -1415.462638665