Molecule SMILES: N=C1OCC1C#CC#C
Rotational constants A, B, C (GHz): 4.38377, 0.75234, 0.67752
Dipole moment mu (Debye): 2.3091
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1581.5205
Zero-point vibrational energy (Hartree): 0.099724
Internal energy at 0 K (Hartree): -399.485616
Internal energy at 298.15 K (Hartree): -399.477223
Enthalpy at 298.15 K (Hartree): -399.476279
Free energy at 298.15 K (Hartree): -399.519459
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1511.297068163
Atomization energy at 298.15 K (kcal/mol): -1518.474516105
Atomization enthalpy at 298.15 K (kcal/mol): -1526.178444098
Atomization free energy at 298.15 K (kcal/mol): -1416.398254584