Molecule SMILES: CC12C3CC3C3C1CN23
Rotational constants A, B, C (GHz): 2.8891, 1.99017, 1.4901
Dipole moment mu (Debye): 1.5124
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 947.0406
Zero-point vibrational energy (Hartree): 0.173253
Internal energy at 0 K (Hartree): -365.931559
Internal energy at 298.15 K (Hartree): -365.924647
Enthalpy at 298.15 K (Hartree): -365.923703
Free energy at 298.15 K (Hartree): -365.962261
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1926.7783071711
Atomization energy at 298.15 K (kcal/mol): -1940.2170399151
Atomization enthalpy at 298.15 K (kcal/mol): -1951.478943938
Atomization free energy at 298.15 K (kcal/mol): -1790.0516261791