Molecule SMILES: CC1C2C1C1(C)NC21C
Rotational constants A, B, C (GHz): 2.77768, 1.31568, 1.07689
Dipole moment mu (Debye): 1.7338
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1253.9839
Zero-point vibrational energy (Hartree): 0.192699
Internal energy at 0 K (Hartree): -367.145556
Internal energy at 298.15 K (Hartree): -367.136275
Enthalpy at 298.15 K (Hartree): -367.135331
Free energy at 298.15 K (Hartree): -367.17866
Heat capacity at 298.15 K (cal/mol K): 36.524
Atomization energy at 0 K (kcal/mol): -2060.7207307301
Atomization energy at 298.15 K (kcal/mol): -2074.4500001411
Atomization enthalpy at 298.15 K (kcal/mol): -2086.897896174
Atomization free energy at 298.15 K (kcal/mol): -1912.1303645841