Molecule SMILES: CC1N(C)C1(CO)C#C
Rotational constants A, B, C (GHz): 2.03713, 1.36015, 1.13423
Dipole moment mu (Debye): 1.538
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1225.1986
Zero-point vibrational energy (Hartree): 0.167402
Internal energy at 0 K (Hartree): -403.074468
Internal energy at 298.15 K (Hartree): -403.063934
Enthalpy at 298.15 K (Hartree): -403.062989
Free energy at 298.15 K (Hartree): -403.109676
Heat capacity at 298.15 K (cal/mol K): 38.425
Atomization energy at 0 K (kcal/mol): -1879.7791380891
Atomization energy at 298.15 K (kcal/mol): -1890.9444057261
Atomization enthalpy at 298.15 K (kcal/mol): -1902.20568224
Atomization free energy at 298.15 K (kcal/mol): -1745.623988979