Molecule SMILES: CCN1CC1(CO)C#C
Rotational constants A, B, C (GHz): 2.16078, 1.22999, 0.91377
Dipole moment mu (Debye): 1.4691
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1356.3261
Zero-point vibrational energy (Hartree): 0.168006
Internal energy at 0 K (Hartree): -403.074895
Internal energy at 298.15 K (Hartree): -403.064678
Enthalpy at 298.15 K (Hartree): -403.063734
Free energy at 298.15 K (Hartree): -403.109978
Heat capacity at 298.15 K (cal/mol K): 37.67
Atomization energy at 0 K (kcal/mol): -1880.0470844321
Atomization energy at 298.15 K (kcal/mol): -1891.4112724221
Atomization enthalpy at 298.15 K (kcal/mol): -1902.673176445
Atomization free energy at 298.15 K (kcal/mol): -1745.8134966971