Molecule SMILES: CCC12C3C4N1C2C34C
Rotational constants A, B, C (GHz): 4.28528, 1.14415, 1.12795
Dipole moment mu (Debye): 1.8815
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1207.2584
Zero-point vibrational energy (Hartree): 0.169668
Internal energy at 0 K (Hartree): -365.903592
Internal energy at 298.15 K (Hartree): -365.89508
Enthalpy at 298.15 K (Hartree): -365.894136
Free energy at 298.15 K (Hartree): -365.93653
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1909.228762968
Atomization energy at 298.15 K (kcal/mol): -1921.6634813121
Atomization enthalpy at 298.15 K (kcal/mol): -1932.925385335
Atomization free energy at 298.15 K (kcal/mol): -1773.9051921001