Molecule SMILES: CC12C3C1C1(C)CN2C31
Rotational constants A, B, C (GHz): 3.4378, 1.57491, 1.45338
Dipole moment mu (Debye): 1.5911
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1006.9502
Zero-point vibrational energy (Hartree): 0.171123
Internal energy at 0 K (Hartree): -365.93153
Internal energy at 298.15 K (Hartree): -365.923857
Enthalpy at 298.15 K (Hartree): -365.922912
Free energy at 298.15 K (Hartree): -365.963002
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1926.7601094101
Atomization energy at 298.15 K (kcal/mol): -1939.7213078051
Atomization enthalpy at 298.15 K (kcal/mol): -1950.982584319
Atomization free energy at 298.15 K (kcal/mol): -1790.5166103481