Molecule SMILES: CC12NC1C1(C)NC21
Rotational constants A, B, C (GHz): 3.9863, 1.66861, 1.66508
Dipole moment mu (Debye): 3.0301
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 898.199
Zero-point vibrational energy (Hartree): 0.153008
Internal energy at 0 K (Hartree): -343.883619
Internal energy at 298.15 K (Hartree): -343.876001
Enthalpy at 298.15 K (Hartree): -343.875057
Free energy at 298.15 K (Hartree): -343.914836
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1651.939405315
Atomization energy at 298.15 K (kcal/mol): -1663.156756199
Atomization enthalpy at 298.15 K (kcal/mol): -1673.233295721
Atomization free energy at 298.15 K (kcal/mol): -1531.04038383