Molecule SMILES: CN1C(CCC1=O)C#C
Rotational constants A, B, C (GHz): 2.44272, 1.45452, 1.11732
Dipole moment mu (Debye): 3.3483
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1138.6339
Zero-point vibrational energy (Hartree): 0.147543
Internal energy at 0 K (Hartree): -401.963997
Internal energy at 298.15 K (Hartree): -401.955054
Enthalpy at 298.15 K (Hartree): -401.95411
Free energy at 298.15 K (Hartree): -401.997833
Heat capacity at 298.15 K (cal/mol K): 32.857
Atomization energy at 0 K (kcal/mol): -1810.800211264
Atomization energy at 298.15 K (kcal/mol): -1821.1867402321
Atomization enthalpy at 298.15 K (kcal/mol): -1831.262652245
Atomization free energy at 298.15 K (kcal/mol): -1689.1550815781