Molecule SMILES: CCC1C2N1CC21CC1
Rotational constants A, B, C (GHz): 4.61189, 0.90283, 0.85743
Dipole moment mu (Debye): 1.4148
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1470.6341
Zero-point vibrational energy (Hartree): 0.194168
Internal energy at 0 K (Hartree): -367.156909
Internal energy at 298.15 K (Hartree): -367.148031
Enthalpy at 298.15 K (Hartree): -367.147087
Free energy at 298.15 K (Hartree): -367.190491
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -2067.844840407
Atomization energy at 298.15 K (kcal/mol): -2081.8269959451
Atomization enthalpy at 298.15 K (kcal/mol): -2094.274891978
Atomization free energy at 298.15 K (kcal/mol): -1919.5544235631