Molecule SMILES: CC1CN1CC1(C)CN1
Rotational constants A, B, C (GHz): 3.2802, 0.95348, 0.85331
Dipole moment mu (Debye): 2.7602
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1481.651
Zero-point vibrational energy (Hartree): 0.205068
Internal energy at 0 K (Hartree): -384.417577
Internal energy at 298.15 K (Hartree): -384.407656
Enthalpy at 298.15 K (Hartree): -384.406712
Free energy at 298.15 K (Hartree): -384.452819
Heat capacity at 298.15 K (cal/mol K): 37.241
Atomization energy at 0 K (kcal/mol): -2082.469565161
Atomization energy at 298.15 K (kcal/mol): -2096.685154047
Atomization enthalpy at 298.15 K (kcal/mol): -2109.726046085
Atomization free energy at 298.15 K (kcal/mol): -1928.227225452