Molecule SMILES: O=CCCC12CCC1N2
Rotational constants A, B, C (GHz): 4.99427, 0.72497, 0.68671
Dipole moment mu (Debye): 3.0559
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1645.0297
Zero-point vibrational energy (Hartree): 0.17044
Internal energy at 0 K (Hartree): -403.11928
Internal energy at 298.15 K (Hartree): -403.110277
Enthalpy at 298.15 K (Hartree): -403.109332
Free energy at 298.15 K (Hartree): -403.154349
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1907.8990713971
Atomization energy at 298.15 K (kcal/mol): -1920.025055313
Atomization enthalpy at 298.15 K (kcal/mol): -1931.286331827
Atomization free energy at 298.15 K (kcal/mol): -1773.6566985361