Molecule SMILES: C1NC1C#CC1CO1
Rotational constants A, B, C (GHz): 7.25524, 0.80555, 0.80215
Dipole moment mu (Debye): 2.0042
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1420.4514
Zero-point vibrational energy (Hartree): 0.118517
Internal energy at 0 K (Hartree): -362.570889
Internal energy at 298.15 K (Hartree): -362.563017
Enthalpy at 298.15 K (Hartree): -362.562073
Free energy at 298.15 K (Hartree): -362.605037
Heat capacity at 298.15 K (cal/mol K): 27.369
Atomization energy at 0 K (kcal/mol): -1468.312074154
Atomization energy at 298.15 K (kcal/mol): -1476.70437952
Atomization enthalpy at 298.15 K (kcal/mol): -1485.001931027
Atomization free energy at 298.15 K (kcal/mol): -1369.360807453