Molecule SMILES: CC#CC1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.23544, 0.91636, 0.84569
Dipole moment mu (Debye): 3.4594
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1452.8654
Zero-point vibrational energy (Hartree): 0.147601
Internal energy at 0 K (Hartree): -401.950634
Internal energy at 298.15 K (Hartree): -401.941479
Enthalpy at 298.15 K (Hartree): -401.940535
Free energy at 298.15 K (Hartree): -401.986717
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1802.4148084971
Atomization energy at 298.15 K (kcal/mol): -1812.6683055571
Atomization enthalpy at 298.15 K (kcal/mol): -1822.74421757
Atomization free energy at 298.15 K (kcal/mol): -1682.1796915341