Molecule SMILES: C(C1C2CC1C2)N1CC1
Rotational constants A, B, C (GHz): 4.4163, 0.93239, 0.90764
Dipole moment mu (Debye): 1.0006
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1395.5439
Zero-point vibrational energy (Hartree): 0.195926
Internal energy at 0 K (Hartree): -367.121673
Internal energy at 298.15 K (Hartree): -367.113618
Enthalpy at 298.15 K (Hartree): -367.112674
Free energy at 298.15 K (Hartree): -367.155098
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -2045.733933283
Atomization energy at 298.15 K (kcal/mol): -2060.2325287281
Atomization enthalpy at 298.15 K (kcal/mol): -2072.680424761
Atomization free energy at 298.15 K (kcal/mol): -1897.3449975261