Molecule SMILES: CC(C)N(CC#C)C=O
Rotational constants A, B, C (GHz): 1.72913, 1.33169, 0.9507
Dipole moment mu (Debye): 3.7928
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1351.6786
Zero-point vibrational energy (Hartree): 0.167897
Internal energy at 0 K (Hartree): -403.139218
Internal energy at 298.15 K (Hartree): -403.128624
Enthalpy at 298.15 K (Hartree): -403.12768
Free energy at 298.15 K (Hartree): -403.176139
Heat capacity at 298.15 K (cal/mol K): 37.664
Atomization energy at 0 K (kcal/mol): -1920.4103458391
Atomization energy at 298.15 K (kcal/mol): -1931.5379629361
Atomization enthalpy at 298.15 K (kcal/mol): -1942.799866959
Atomization free energy at 298.15 K (kcal/mol): -1787.330119646