Molecule SMILES: C#CC1NC1C1CO1
Rotational constants A, B, C (GHz): 3.83432, 1.39143, 1.12747
Dipole moment mu (Debye): 2.4175
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1034.7703
Zero-point vibrational energy (Hartree): 0.11763
Internal energy at 0 K (Hartree): -362.568175
Internal energy at 298.15 K (Hartree): -362.560497
Enthalpy at 298.15 K (Hartree): -362.559553
Free energy at 298.15 K (Hartree): -362.600682
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1466.609014728
Atomization energy at 298.15 K (kcal/mol): -1475.12305684
Atomization enthalpy at 298.15 K (kcal/mol): -1483.420608347
Atomization free energy at 298.15 K (kcal/mol): -1366.628005758