Molecule SMILES: CC1(OCC2NC12)C#C
Rotational constants A, B, C (GHz): 2.67874, 1.50491, 1.35545
Dipole moment mu (Debye): 2.6809
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1038.2653
Zero-point vibrational energy (Hartree): 0.146934
Internal energy at 0 K (Hartree): -401.890771
Internal energy at 298.15 K (Hartree): -401.882448
Enthalpy at 298.15 K (Hartree): -401.881504
Free energy at 298.15 K (Hartree): -401.92327
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1764.85023723
Atomization energy at 298.15 K (kcal/mol): -1775.625821778
Atomization enthalpy at 298.15 K (kcal/mol): -1785.701733791
Atomization free energy at 298.15 K (kcal/mol): -1642.366128011