Molecule SMILES: C#CCOC(=N)NC=O
Rotational constants A, B, C (GHz): 6.45792, 0.68011, 0.61769
Dipole moment mu (Debye): 5.0139
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1684.1344
Zero-point vibrational energy (Hartree): 0.110076
Internal energy at 0 K (Hartree): -453.925927
Internal energy at 298.15 K (Hartree): -453.916415
Enthalpy at 298.15 K (Hartree): -453.91547
Free energy at 298.15 K (Hartree): -453.961758
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1501.973539441
Atomization energy at 298.15 K (kcal/mol): -1509.336102538
Atomization enthalpy at 298.15 K (kcal/mol): -1517.632399027
Atomization free energy at 298.15 K (kcal/mol): -1401.072602277