Molecule SMILES: CC12CC1C1(C)NC21C
Rotational constants A, B, C (GHz): 2.30883, 1.63825, 1.29066
Dipole moment mu (Debye): 1.8512
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1129.5234
Zero-point vibrational energy (Hartree): 0.192502
Internal energy at 0 K (Hartree): -367.147964
Internal energy at 298.15 K (Hartree): -367.138632
Enthalpy at 298.15 K (Hartree): -367.137687
Free energy at 298.15 K (Hartree): -367.181056
Heat capacity at 298.15 K (cal/mol K): 36.794
Atomization energy at 0 K (kcal/mol): -2062.2317724021
Atomization energy at 298.15 K (kcal/mol): -2075.9290388541
Atomization enthalpy at 298.15 K (kcal/mol): -2088.376307378
Atomization free energy at 298.15 K (kcal/mol): -1913.6338761481