Molecule SMILES: CC1C2C3NC3(C)C12C
Rotational constants A, B, C (GHz): 2.06354, 1.64513, 1.46876
Dipole moment mu (Debye): 1.7064
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1098.1289
Zero-point vibrational energy (Hartree): 0.193714
Internal energy at 0 K (Hartree): -367.168545
Internal energy at 298.15 K (Hartree): -367.159335
Enthalpy at 298.15 K (Hartree): -367.158391
Free energy at 298.15 K (Hartree): -367.201618
Heat capacity at 298.15 K (cal/mol K): 35.903
Atomization energy at 0 K (kcal/mol): -2075.146535131
Atomization energy at 298.15 K (kcal/mol): -2088.9203576811
Atomization enthalpy at 298.15 K (kcal/mol): -2101.368253714
Atomization free energy at 298.15 K (kcal/mol): -1926.536716206