Molecule SMILES: CC12C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.49119, 2.66286, 2.19217
Dipole moment mu (Debye): 1.9649
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 716.1381
Zero-point vibrational energy (Hartree): 0.143697
Internal energy at 0 K (Hartree): -326.644007
Internal energy at 298.15 K (Hartree): -326.637952
Enthalpy at 298.15 K (Hartree): -326.637007
Free energy at 298.15 K (Hartree): -326.67368
Heat capacity at 298.15 K (cal/mol K): 25.149
Atomization energy at 0 K (kcal/mol): -1650.527510065
Atomization energy at 298.15 K (kcal/mol): -1661.8377322811
Atomization enthalpy at 298.15 K (kcal/mol): -1671.320648289
Atomization free energy at 298.15 K (kcal/mol): -1535.653202489