Molecule SMILES: CC1(O)CC2(NC12)C#C
Rotational constants A, B, C (GHz): 3.6439, 1.14368, 1.03016
Dipole moment mu (Debye): 0.5546
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1203.1986
Zero-point vibrational energy (Hartree): 0.145183
Internal energy at 0 K (Hartree): -401.871759
Internal energy at 298.15 K (Hartree): -401.862815
Enthalpy at 298.15 K (Hartree): -401.861871
Free energy at 298.15 K (Hartree): -401.904748
Heat capacity at 298.15 K (cal/mol K): 34.987
Atomization energy at 0 K (kcal/mol): -1752.920036122
Atomization energy at 298.15 K (kcal/mol): -1763.305937581
Atomization enthalpy at 298.15 K (kcal/mol): -1773.381849594
Atomization free energy at 298.15 K (kcal/mol): -1630.743406313