Molecule SMILES: CC12CCC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.05618, 1.85202, 1.5939
Dipole moment mu (Debye): 1.4314
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1034.4662
Zero-point vibrational energy (Hartree): 0.19439
Internal energy at 0 K (Hartree): -367.169103
Internal energy at 298.15 K (Hartree): -367.160484
Enthalpy at 298.15 K (Hartree): -367.15954
Free energy at 298.15 K (Hartree): -367.201514
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -2075.4966851531
Atomization energy at 298.15 K (kcal/mol): -2089.6413655221
Atomization enthalpy at 298.15 K (kcal/mol): -2102.089261555
Atomization free energy at 298.15 K (kcal/mol): -1926.47145527