Molecule SMILES: C1C2N1C1CC22CCC12
Rotational constants A, B, C (GHz): 3.78983, 1.61648, 1.48333
Dipole moment mu (Debye): 1.5748
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 959.2779
Zero-point vibrational energy (Hartree): 0.174501
Internal energy at 0 K (Hartree): -365.907996
Internal energy at 298.15 K (Hartree): -365.901653
Enthalpy at 298.15 K (Hartree): -365.900709
Free energy at 298.15 K (Hartree): -365.93811
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1911.992312604
Atomization energy at 298.15 K (kcal/mol): -1925.7880979691
Atomization enthalpy at 298.15 K (kcal/mol): -1937.050001992
Atomization free energy at 298.15 K (kcal/mol): -1774.89665632