Molecule SMILES: CC1(C)NC1C(O)C#C
Rotational constants A, B, C (GHz): 3.00642, 0.99603, 0.88453
Dipole moment mu (Debye): 2.3082
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1399.9354
Zero-point vibrational energy (Hartree): 0.167397
Internal energy at 0 K (Hartree): -403.087528
Internal energy at 298.15 K (Hartree): -403.076983
Enthalpy at 298.15 K (Hartree): -403.076039
Free energy at 298.15 K (Hartree): -403.123162
Heat capacity at 298.15 K (cal/mol K): 38.609
Atomization energy at 0 K (kcal/mol): -1887.9744056291
Atomization energy at 298.15 K (kcal/mol): -1899.132770667
Atomization enthalpy at 298.15 K (kcal/mol): -1910.39467469
Atomization free energy at 298.15 K (kcal/mol): -1754.086575353