Molecule SMILES: CC1C(O)C2NC12C#C
Rotational constants A, B, C (GHz): 3.15035, 1.27186, 1.06791
Dipole moment mu (Debye): 2.0239
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1157.3107
Zero-point vibrational energy (Hartree): 0.146457
Internal energy at 0 K (Hartree): -401.873249
Internal energy at 298.15 K (Hartree): -401.864433
Enthalpy at 298.15 K (Hartree): -401.863489
Free energy at 298.15 K (Hartree): -401.906395
Heat capacity at 298.15 K (cal/mol K): 33.954
Atomization energy at 0 K (kcal/mol): -1753.855024532
Atomization energy at 298.15 K (kcal/mol): -1764.321247143
Atomization enthalpy at 298.15 K (kcal/mol): -1774.397159156
Atomization free energy at 298.15 K (kcal/mol): -1631.776913636