Molecule SMILES: c1c[nH]nc1C2CCC2
Rotational constants A, B, C (GHz): 4.8556, 0.9661, 0.92306
Dipole moment mu (Debye): 1.9509
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1321.5311
Zero-point vibrational energy (Hartree): 0.162625
Internal energy at 0 K (Hartree): -382.084728
Internal energy at 298.15 K (Hartree): -382.076987
Enthalpy at 298.15 K (Hartree): -382.076042
Free energy at 298.15 K (Hartree): -382.117762
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1874.289061848
Atomization energy at 298.15 K (kcal/mol): -1886.318409378
Atomization enthalpy at 298.15 K (kcal/mol): -1896.986689887
Atomization free energy at 298.15 K (kcal/mol): -1745.4031058111