Molecule SMILES: CCC12CC3C(C)C1N23
Rotational constants A, B, C (GHz): 3.80391, 1.11676, 1.09781
Dipole moment mu (Debye): 1.6512
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1261.0417
Zero-point vibrational energy (Hartree): 0.194753
Internal energy at 0 K (Hartree): -367.169332
Internal energy at 298.15 K (Hartree): -367.16059
Enthalpy at 298.15 K (Hartree): -367.159646
Free energy at 298.15 K (Hartree): -367.20264
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -2075.6403847141
Atomization energy at 298.15 K (kcal/mol): -2089.7078814761
Atomization enthalpy at 298.15 K (kcal/mol): -2102.155777509
Atomization free energy at 298.15 K (kcal/mol): -1927.178030404