Molecule SMILES: CC1C2CC1N2CC#C
Rotational constants A, B, C (GHz): 4.52356, 0.92781, 0.88327
Dipole moment mu (Debye): 1.4595
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1391.6536
Zero-point vibrational energy (Hartree): 0.169576
Internal energy at 0 K (Hartree): -365.893324
Internal energy at 298.15 K (Hartree): -365.884552
Enthalpy at 298.15 K (Hartree): -365.883608
Free energy at 298.15 K (Hartree): -365.926981
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1902.7855005561
Atomization energy at 298.15 K (kcal/mol): -1915.0570665601
Atomization enthalpy at 298.15 K (kcal/mol): -1926.318970583
Atomization free energy at 298.15 K (kcal/mol): -1767.9131086591