Molecule SMILES: O=C1NC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.33855, 1.36025, 1.10969
Dipole moment mu (Debye): 3.7982
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1054.4505
Zero-point vibrational energy (Hartree): 0.100699
Internal energy at 0 K (Hartree): -436.658374
Internal energy at 298.15 K (Hartree): -436.650796
Enthalpy at 298.15 K (Hartree): -436.649851
Free energy at 298.15 K (Hartree): -436.690678
Heat capacity at 298.15 K (cal/mol K): 28.555
Atomization energy at 0 K (kcal/mol): -1483.028415222
Atomization energy at 298.15 K (kcal/mol): -1490.71665549
Atomization enthalpy at 298.15 K (kcal/mol): -1498.419955974
Atomization free energy at 298.15 K (kcal/mol): -1386.90784162