Molecule SMILES: CN1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 2.5781, 2.06916, 1.66556
Dipole moment mu (Debye): 1.3708
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 852.2126
Zero-point vibrational energy (Hartree): 0.11589
Internal energy at 0 K (Hartree): -362.597124
Internal energy at 298.15 K (Hartree): -362.58875
Enthalpy at 298.15 K (Hartree): -362.587806
Free energy at 298.15 K (Hartree): -362.629787
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1484.774772769
Atomization energy at 298.15 K (kcal/mol): -1492.852068617
Atomization enthalpy at 298.15 K (kcal/mol): -1501.149620124
Atomization free energy at 298.15 K (kcal/mol): -1384.891655203