Molecule SMILES: CCC1C2C3C(C)C1N23
Rotational constants A, B, C (GHz): 2.59603, 1.37871, 1.08953
Dipole moment mu (Debye): 1.834
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1228.1548
Zero-point vibrational energy (Hartree): 0.194968
Internal energy at 0 K (Hartree): -367.158361
Internal energy at 298.15 K (Hartree): -367.14958
Enthalpy at 298.15 K (Hartree): -367.148636
Free energy at 298.15 K (Hartree): -367.19207
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -2068.7559834751
Atomization energy at 298.15 K (kcal/mol): -2082.7990073861
Atomization enthalpy at 298.15 K (kcal/mol): -2095.246903419
Atomization free energy at 298.15 K (kcal/mol): -1920.5452602741