Molecule SMILES: CCN(C)CC(=O)C#C
Rotational constants A, B, C (GHz): 2.62101, 0.95858, 0.8269
Dipole moment mu (Debye): 2.9787
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1480.9424
Zero-point vibrational energy (Hartree): 0.167063
Internal energy at 0 K (Hartree): -403.108906
Internal energy at 298.15 K (Hartree): -403.09817
Enthalpy at 298.15 K (Hartree): -403.097226
Free energy at 298.15 K (Hartree): -403.145845
Heat capacity at 298.15 K (cal/mol K): 37.683
Atomization energy at 0 K (kcal/mol): -1901.389293031
Atomization energy at 298.15 K (kcal/mol): -1912.42780385
Atomization enthalpy at 298.15 K (kcal/mol): -1923.689707873
Atomization free energy at 298.15 K (kcal/mol): -1768.320362