Molecule SMILES: CCC(NC(C)=O)C#C
Rotational constants A, B, C (GHz): 1.93682, 1.17305, 0.84651
Dipole moment mu (Debye): 3.149
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1449.4431
Zero-point vibrational energy (Hartree): 0.167479
Internal energy at 0 K (Hartree): -403.156578
Internal energy at 298.15 K (Hartree): -403.145504
Enthalpy at 298.15 K (Hartree): -403.14456
Free energy at 298.15 K (Hartree): -403.194365
Heat capacity at 298.15 K (cal/mol K): 38.57
Atomization energy at 0 K (kcal/mol): -1931.3039020791
Atomization energy at 298.15 K (kcal/mol): -1942.1303148561
Atomization enthalpy at 298.15 K (kcal/mol): -1953.392218879
Atomization free energy at 298.15 K (kcal/mol): -1798.76709868