Molecule SMILES: CC1=CC2NC2C1(C)C
Rotational constants A, B, C (GHz): 2.1979, 1.70236, 1.32403
Dipole moment mu (Debye): 1.3054
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1108.7612
Zero-point vibrational energy (Hartree): 0.193889
Internal energy at 0 K (Hartree): -367.208504
Internal energy at 298.15 K (Hartree): -367.199347
Enthalpy at 298.15 K (Hartree): -367.198403
Free energy at 298.15 K (Hartree): -367.241488
Heat capacity at 298.15 K (cal/mol K): 36.145
Atomization energy at 0 K (kcal/mol): -2100.221167262
Atomization energy at 298.15 K (kcal/mol): -2114.028247789
Atomization enthalpy at 298.15 K (kcal/mol): -2126.476143822
Atomization free energy at 298.15 K (kcal/mol): -1951.5555000361