Molecule SMILES: O=C1OC=NC1CC#C
Rotational constants A, B, C (GHz): 3.55195, 1.13071, 0.89405
Dipole moment mu (Debye): 1.4495
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1215.8114
Zero-point vibrational energy (Hartree): 0.100171
Internal energy at 0 K (Hartree): -436.694572
Internal energy at 298.15 K (Hartree): -436.686645
Enthalpy at 298.15 K (Hartree): -436.685701
Free energy at 298.15 K (Hartree): -436.727787
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1505.742986004
Atomization energy at 298.15 K (kcal/mol): -1513.212225631
Atomization enthalpy at 298.15 K (kcal/mol): -1520.916153624
Atomization free energy at 298.15 K (kcal/mol): -1410.194073101