Molecule SMILES: CC1(C)NC1(CO)C#C
Rotational constants A, B, C (GHz): 1.93991, 1.64542, 1.04339
Dipole moment mu (Debye): 2.6551
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1209.0947
Zero-point vibrational energy (Hartree): 0.168243
Internal energy at 0 K (Hartree): -403.095486
Internal energy at 298.15 K (Hartree): -403.085447
Enthalpy at 298.15 K (Hartree): -403.084503
Free energy at 298.15 K (Hartree): -403.129637
Heat capacity at 298.15 K (cal/mol K): 38.09
Atomization energy at 0 K (kcal/mol): -1892.968122251
Atomization energy at 298.15 K (kcal/mol): -1904.444006843
Atomization enthalpy at 298.15 K (kcal/mol): -1915.705910866
Atomization free energy at 298.15 K (kcal/mol): -1758.149696128