Molecule SMILES: C1CN1C1C2CCCC12
Rotational constants A, B, C (GHz): 3.04459, 1.23003, 1.20271
Dipole moment mu (Debye): 1.0188
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1190.1176
Zero-point vibrational energy (Hartree): 0.196723
Internal energy at 0 K (Hartree): -367.179795
Internal energy at 298.15 K (Hartree): -367.171697
Enthalpy at 298.15 K (Hartree): -367.170753
Free energy at 298.15 K (Hartree): -367.212693
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -2082.206011381
Atomization energy at 298.15 K (kcal/mol): -2096.677623939
Atomization enthalpy at 298.15 K (kcal/mol): -2109.125519972
Atomization free energy at 298.15 K (kcal/mol): -1933.486378381