Molecule SMILES: CC1C2CC(C)(C#C)N12
Rotational constants A, B, C (GHz): 2.2326, 1.77395, 1.21915
Dipole moment mu (Debye): 1.4975
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1098.9415
Zero-point vibrational energy (Hartree): 0.169079
Internal energy at 0 K (Hartree): -365.935135
Internal energy at 298.15 K (Hartree): -365.926077
Enthalpy at 298.15 K (Hartree): -365.925133
Free energy at 298.15 K (Hartree): -365.968068
Heat capacity at 298.15 K (cal/mol K): 35.571
Atomization energy at 0 K (kcal/mol): -1929.0222793551
Atomization energy at 298.15 K (kcal/mol): -1941.1143777851
Atomization enthalpy at 298.15 K (kcal/mol): -1952.376281808
Atomization free energy at 298.15 K (kcal/mol): -1793.6955709421