Molecule SMILES: CC12CC1CC2N1CC1
Rotational constants A, B, C (GHz): 2.60884, 1.40829, 1.2018
Dipole moment mu (Debye): 1.3197
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1163.074
Zero-point vibrational energy (Hartree): 0.194399
Internal energy at 0 K (Hartree): -367.151002
Internal energy at 298.15 K (Hartree): -367.142261
Enthalpy at 298.15 K (Hartree): -367.141317
Free energy at 298.15 K (Hartree): -367.184384
Heat capacity at 298.15 K (cal/mol K): 34.156
Atomization energy at 0 K (kcal/mol): -2064.1381447441
Atomization energy at 298.15 K (kcal/mol): -2078.2062690151
Atomization enthalpy at 298.15 K (kcal/mol): -2090.654165048
Atomization free energy at 298.15 K (kcal/mol): -1915.7222261001