Molecule SMILES: CC1C(N1C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.34305, 1.12776, 0.96384
Dipole moment mu (Debye): 1.0913
Isotropic polarizability alpha (Bohr^3): 93.44
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1445.1636
Zero-point vibrational energy (Hartree): 0.237291
Internal energy at 0 K (Hartree): -369.600204
Internal energy at 298.15 K (Hartree): -369.588731
Enthalpy at 298.15 K (Hartree): -369.587787
Free energy at 298.15 K (Hartree): -369.636072
Heat capacity at 298.15 K (cal/mol K): 43.081
Atomization energy at 0 K (kcal/mol): -2345.331202734
Atomization energy at 298.15 K (kcal/mol): -2361.2391833931
Atomization enthalpy at 298.15 K (kcal/mol): -2376.059063446
Atomization free energy at 298.15 K (kcal/mol): -2171.73334792