Molecule SMILES: CC1C2C(C#C)C1N2C
Rotational constants A, B, C (GHz): 2.62564, 1.39864, 1.02917
Dipole moment mu (Debye): 0.4609
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1217.7796
Zero-point vibrational energy (Hartree): 0.16901
Internal energy at 0 K (Hartree): -365.893658
Internal energy at 298.15 K (Hartree): -365.884624
Enthalpy at 298.15 K (Hartree): -365.88368
Free energy at 298.15 K (Hartree): -365.92683
Heat capacity at 298.15 K (cal/mol K): 35.068
Atomization energy at 0 K (kcal/mol): -1902.9950885621
Atomization energy at 298.15 K (kcal/mol): -1915.1022472081
Atomization enthalpy at 298.15 K (kcal/mol): -1926.364151231
Atomization free energy at 298.15 K (kcal/mol): -1767.8183548001