Molecule SMILES: O=C1C2CC3N1C23C#C
Rotational constants A, B, C (GHz): 3.08541, 1.50538, 1.25035
Dipole moment mu (Debye): 4.114
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 994.645
Zero-point vibrational energy (Hartree): 0.100412
Internal energy at 0 K (Hartree): -399.47
Internal energy at 298.15 K (Hartree): -399.462899
Enthalpy at 298.15 K (Hartree): -399.461955
Free energy at 298.15 K (Hartree): -399.501589
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1501.4978876191
Atomization energy at 298.15 K (kcal/mol): -1509.486077189
Atomization enthalpy at 298.15 K (kcal/mol): -1517.190005182
Atomization free energy at 298.15 K (kcal/mol): -1405.184668754