Molecule SMILES: CNC1(COC1=O)C#C
Rotational constants A, B, C (GHz): 1.99723, 1.57015, 1.31616
Dipole moment mu (Debye): 4.1787
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1070.2293
Zero-point vibrational energy (Hartree): 0.1227
Internal energy at 0 K (Hartree): -437.852756
Internal energy at 298.15 K (Hartree): -437.843735
Enthalpy at 298.15 K (Hartree): -437.842791
Free energy at 298.15 K (Hartree): -437.886592
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1604.662249746
Atomization energy at 298.15 K (kcal/mol): -1613.222100015
Atomization enthalpy at 298.15 K (kcal/mol): -1622.112020018
Atomization free energy at 298.15 K (kcal/mol): -1496.13205816