Molecule SMILES: CN1CCC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.5253, 1.39469, 1.12585
Dipole moment mu (Debye): 3.7281
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1152.7077
Zero-point vibrational energy (Hartree): 0.147682
Internal energy at 0 K (Hartree): -401.962457
Internal energy at 298.15 K (Hartree): -401.953465
Enthalpy at 298.15 K (Hartree): -401.952521
Free energy at 298.15 K (Hartree): -401.996369
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1809.833847404
Atomization energy at 298.15 K (kcal/mol): -1820.1896284311
Atomization enthalpy at 298.15 K (kcal/mol): -1830.265540444
Atomization free energy at 298.15 K (kcal/mol): -1688.2364084021