Molecule SMILES: OC1CN2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.80726, 1.5161, 1.16625
Dipole moment mu (Debye): 1.8163
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1077.1717
Zero-point vibrational energy (Hartree): 0.147038
Internal energy at 0 K (Hartree): -401.851806
Internal energy at 298.15 K (Hartree): -401.843394
Enthalpy at 298.15 K (Hartree): -401.84245
Free energy at 298.15 K (Hartree): -401.884922
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1740.399349045
Atomization energy at 298.15 K (kcal/mol): -1751.119085292
Atomization enthalpy at 298.15 K (kcal/mol): -1761.194997305
Atomization free energy at 298.15 K (kcal/mol): -1618.302412879