Molecule SMILES: CCC1NC1C#CC=O
Rotational constants A, B, C (GHz): 3.57811, 0.66641, 0.59374
Dipole moment mu (Debye): 4.3301
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1854.6412
Zero-point vibrational energy (Hartree): 0.145745
Internal energy at 0 K (Hartree): -401.902614
Internal energy at 298.15 K (Hartree): -401.892745
Enthalpy at 298.15 K (Hartree): -401.891801
Free energy at 298.15 K (Hartree): -401.939028
Heat capacity at 298.15 K (cal/mol K): 33.926
Atomization energy at 0 K (kcal/mol): -1772.2818263171
Atomization energy at 298.15 K (kcal/mol): -1782.0872819511
Atomization enthalpy at 298.15 K (kcal/mol): -1792.163193964
Atomization free energy at 298.15 K (kcal/mol): -1652.254414833