Molecule SMILES: CC1CC11C2NC2C1C
Rotational constants A, B, C (GHz): 2.41933, 1.44601, 1.23873
Dipole moment mu (Debye): 1.4613
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1165.4463
Zero-point vibrational energy (Hartree): 0.193939
Internal energy at 0 K (Hartree): -367.157136
Internal energy at 298.15 K (Hartree): -367.148138
Enthalpy at 298.15 K (Hartree): -367.147193
Free energy at 298.15 K (Hartree): -367.190384
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -2067.98728495
Atomization energy at 298.15 K (kcal/mol): -2081.8941394081
Atomization enthalpy at 298.15 K (kcal/mol): -2094.341407932
Atomization free energy at 298.15 K (kcal/mol): -1919.4872801001