Molecule SMILES: COC1CC2NC12C#C
Rotational constants A, B, C (GHz): 2.61623, 1.29455, 1.00531
Dipole moment mu (Debye): 2.0352
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1229.3072
Zero-point vibrational energy (Hartree): 0.145869
Internal energy at 0 K (Hartree): -401.854305
Internal energy at 298.15 K (Hartree): -401.845385
Enthalpy at 298.15 K (Hartree): -401.844441
Free energy at 298.15 K (Hartree): -401.888036
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1741.9674940361
Atomization energy at 298.15 K (kcal/mol): -1752.368455711
Atomization enthalpy at 298.15 K (kcal/mol): -1762.444367724
Atomization free energy at 298.15 K (kcal/mol): -1620.256475905