Molecule SMILES: CC1OC(=N)NC1C#C
Rotational constants A, B, C (GHz): 2.39181, 1.50563, 1.12149
Dipole moment mu (Debye): 3.4931
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1121.3872
Zero-point vibrational energy (Hartree): 0.136082
Internal energy at 0 K (Hartree): -417.998107
Internal energy at 298.15 K (Hartree): -417.989543
Enthalpy at 298.15 K (Hartree): -417.988599
Free energy at 298.15 K (Hartree): -418.031322
Heat capacity at 298.15 K (cal/mol K): 32.394
Atomization energy at 0 K (kcal/mol): -1683.60037191
Atomization energy at 298.15 K (kcal/mol): -1693.335546536
Atomization enthalpy at 298.15 K (kcal/mol): -1702.818462544
Atomization free energy at 298.15 K (kcal/mol): -1567.942933102