Molecule SMILES: CC1C2CN2C2CC12C
Rotational constants A, B, C (GHz): 2.36723, 1.77867, 1.33051
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1075.6822
Zero-point vibrational energy (Hartree): 0.195215
Internal energy at 0 K (Hartree): -367.180414
Internal energy at 298.15 K (Hartree): -367.172038
Enthalpy at 298.15 K (Hartree): -367.171094
Free energy at 298.15 K (Hartree): -367.21262
Heat capacity at 298.15 K (cal/mol K): 34.016
Atomization energy at 0 K (kcal/mol): -2082.594439452
Atomization energy at 298.15 K (kcal/mol): -2096.891604508
Atomization enthalpy at 298.15 K (kcal/mol): -2109.339500541
Atomization free energy at 298.15 K (kcal/mol): -1933.4405702241