Molecule SMILES: CCC(NC=O)C#CC
Rotational constants A, B, C (GHz): 2.32172, 0.87581, 0.6863
Dipole moment mu (Debye): 3.8637
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1698.7861
Zero-point vibrational energy (Hartree): 0.168271
Internal energy at 0 K (Hartree): -403.157917
Internal energy at 298.15 K (Hartree): -403.146692
Enthalpy at 298.15 K (Hartree): -403.145748
Free energy at 298.15 K (Hartree): -403.19733
Heat capacity at 298.15 K (cal/mol K): 37.723
Atomization energy at 0 K (kcal/mol): -1932.14413663
Atomization energy at 298.15 K (kcal/mol): -1942.875795548
Atomization enthalpy at 298.15 K (kcal/mol): -1954.1376995711
Atomization free energy at 298.15 K (kcal/mol): -1800.627662865