Molecule SMILES: CC1(C)CCC2CN2C1
Rotational constants A, B, C (GHz): 2.70831, 1.38594, 1.23873
Dipole moment mu (Debye): 1.4014
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1174.5434
Zero-point vibrational energy (Hartree): 0.218785
Internal energy at 0 K (Hartree): -368.403525
Internal energy at 298.15 K (Hartree): -368.39462
Enthalpy at 298.15 K (Hartree): -368.393675
Free energy at 298.15 K (Hartree): -368.436295
Heat capacity at 298.15 K (cal/mol K): 36.129
Atomization energy at 0 K (kcal/mol): -2222.2559800371
Atomization energy at 298.15 K (kcal/mol): -2237.9982983201
Atomization enthalpy at 298.15 K (kcal/mol): -2251.631558854
Atomization free energy at 298.15 K (kcal/mol): -2060.085064113