Molecule SMILES: CCC1CC11COC=N1
Rotational constants A, B, C (GHz): 4.05643, 0.96772, 0.89415
Dipole moment mu (Debye): 1.509
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1374.2852
Zero-point vibrational energy (Hartree): 0.171446
Internal energy at 0 K (Hartree): -403.154878
Internal energy at 298.15 K (Hartree): -403.146149
Enthalpy at 298.15 K (Hartree): -403.145204
Free energy at 298.15 K (Hartree): -403.188836
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1930.2371367791
Atomization energy at 298.15 K (kcal/mol): -1942.5350581611
Atomization enthalpy at 298.15 K (kcal/mol): -1953.796334675
Atomization free energy at 298.15 K (kcal/mol): -1795.2976014191