Molecule SMILES: CN1CC1(CC#C)C=O
Rotational constants A, B, C (GHz): 1.86929, 1.65556, 1.04819
Dipole moment mu (Debye): 3.0728
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1184.5416
Zero-point vibrational energy (Hartree): 0.143922
Internal energy at 0 K (Hartree): -401.89001
Internal energy at 298.15 K (Hartree): -401.880315
Enthalpy at 298.15 K (Hartree): -401.879371
Free energy at 298.15 K (Hartree): -401.924627
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1764.3727028811
Atomization energy at 298.15 K (kcal/mol): -1774.2873450811
Atomization enthalpy at 298.15 K (kcal/mol): -1784.363257094
Atomization free energy at 298.15 K (kcal/mol): -1643.217657724