Molecule SMILES: c1[nH]nc(n1)C2CCC2
Rotational constants A, B, C (GHz): 4.94103, 0.99923, 0.95639
Dipole moment mu (Debye): 2.4202
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1273.1632
Zero-point vibrational energy (Hartree): 0.151257
Internal energy at 0 K (Hartree): -398.14816
Internal energy at 298.15 K (Hartree): -398.140539
Enthalpy at 298.15 K (Hartree): -398.139595
Free energy at 298.15 K (Hartree): -398.182503
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1765.4890413921
Atomization energy at 298.15 K (kcal/mol): -1776.704509749
Atomization enthalpy at 298.15 K (kcal/mol): -1786.780421762
Atomization free energy at 298.15 K (kcal/mol): -1643.8018686031