Molecule SMILES: CC1(OC2CNC12)C#C
Rotational constants A, B, C (GHz): 3.33412, 1.32058, 1.20925
Dipole moment mu (Debye): 2.4521
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1092.7936
Zero-point vibrational energy (Hartree): 0.14627
Internal energy at 0 K (Hartree): -401.864362
Internal energy at 298.15 K (Hartree): -401.85592
Enthalpy at 298.15 K (Hartree): -401.854976
Free energy at 298.15 K (Hartree): -401.897067
Heat capacity at 298.15 K (cal/mol K): 32.776
Atomization energy at 0 K (kcal/mol): -1748.2783520491
Atomization energy at 298.15 K (kcal/mol): -1758.979263026
Atomization enthalpy at 298.15 K (kcal/mol): -1769.055175039
Atomization free energy at 298.15 K (kcal/mol): -1625.923509684