Molecule SMILES: C1NC11CCCCC=C1
Rotational constants A, B, C (GHz): 2.78615, 1.36841, 1.04473
Dipole moment mu (Debye): 1.2354
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1224.9459
Zero-point vibrational energy (Hartree): 0.197321
Internal energy at 0 K (Hartree): -367.203272
Internal energy at 298.15 K (Hartree): -367.195011
Enthalpy at 298.15 K (Hartree): -367.194067
Free energy at 298.15 K (Hartree): -367.236326
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -2096.938040174
Atomization energy at 298.15 K (kcal/mol): -2111.3073687651
Atomization enthalpy at 298.15 K (kcal/mol): -2123.755264798
Atomization free energy at 298.15 K (kcal/mol): -1948.316298578