Molecule SMILES: CN1C2C(O)C2C1C#C
Rotational constants A, B, C (GHz): 2.25729, 1.62523, 1.42191
Dipole moment mu (Debye): 1.5961
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1026.8672
Zero-point vibrational energy (Hartree): 0.145775
Internal energy at 0 K (Hartree): -401.847767
Internal energy at 298.15 K (Hartree): -401.838899
Enthalpy at 298.15 K (Hartree): -401.837954
Free energy at 298.15 K (Hartree): -401.880817
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1737.864840194
Atomization energy at 298.15 K (kcal/mol): -1748.2984323371
Atomization enthalpy at 298.15 K (kcal/mol): -1758.373716841
Atomization free energy at 298.15 K (kcal/mol): -1615.726488434