Molecule SMILES: CNC(=O)COCC#C
Rotational constants A, B, C (GHz): 3.59115, 0.71814, 0.60528
Dipole moment mu (Debye): 3.1064
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1782.2825
Zero-point vibrational energy (Hartree): 0.144387
Internal energy at 0 K (Hartree): -439.066438
Internal energy at 298.15 K (Hartree): -439.055772
Enthalpy at 298.15 K (Hartree): -439.054828
Free energy at 298.15 K (Hartree): -439.104034
Heat capacity at 298.15 K (cal/mol K): 35.88
Atomization energy at 0 K (kcal/mol): -1738.40700797
Atomization energy at 298.15 K (kcal/mol): -1747.711711422
Atomization enthalpy at 298.15 K (kcal/mol): -1757.787623435
Atomization free energy at 298.15 K (kcal/mol): -1618.865288452