Molecule SMILES: C#CC12CC3C1CN23
Rotational constants A, B, C (GHz): 4.24134, 2.03161, 1.65049
Dipole moment mu (Debye): 1.7053
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 794.766
Zero-point vibrational energy (Hartree): 0.118887
Internal energy at 0 K (Hartree): -325.390179
Internal energy at 298.15 K (Hartree): -325.383795
Enthalpy at 298.15 K (Hartree): -325.382851
Free energy at 298.15 K (Hartree): -325.420409
Heat capacity at 298.15 K (cal/mol K): 25.61
Atomization energy at 0 K (kcal/mol): -1491.590775527
Atomization energy at 298.15 K (kcal/mol): -1500.9174417941
Atomization enthalpy at 298.15 K (kcal/mol): -1509.214993301
Atomization free energy at 298.15 K (kcal/mol): -1390.4369522361