Molecule SMILES: CCC1(NC1C#C)C=O
Rotational constants A, B, C (GHz): 2.14894, 1.32493, 0.94562
Dipole moment mu (Debye): 2.0597
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1275.176
Zero-point vibrational energy (Hartree): 0.144852
Internal energy at 0 K (Hartree): -401.904476
Internal energy at 298.15 K (Hartree): -401.89485
Enthalpy at 298.15 K (Hartree): -401.893906
Free energy at 298.15 K (Hartree): -401.939088
Heat capacity at 298.15 K (cal/mol K): 34.913
Atomization energy at 0 K (kcal/mol): -1773.450248075
Atomization energy at 298.15 K (kcal/mol): -1783.4081883961
Atomization enthalpy at 298.15 K (kcal/mol): -1793.484100409
Atomization free energy at 298.15 K (kcal/mol): -1652.2920653731