Molecule SMILES: CCC12NC1(C)C1CC21
Rotational constants A, B, C (GHz): 2.42081, 1.47307, 1.16498
Dipole moment mu (Debye): 1.4058
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1192.5928
Zero-point vibrational energy (Hartree): 0.194196
Internal energy at 0 K (Hartree): -367.169467
Internal energy at 298.15 K (Hartree): -367.160413
Enthalpy at 298.15 K (Hartree): -367.159469
Free energy at 298.15 K (Hartree): -367.20304
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -2075.725098429
Atomization energy at 298.15 K (kcal/mol): -2089.5968123831
Atomization enthalpy at 298.15 K (kcal/mol): -2102.044708416
Atomization free energy at 298.15 K (kcal/mol): -1927.429034004