Molecule SMILES: CCOC1C2CC1N2C
Rotational constants A, B, C (GHz): 5.59264, 0.80651, 0.79109
Dipole moment mu (Debye): 0.9259
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1572.9984
Zero-point vibrational energy (Hartree): 0.193042
Internal energy at 0 K (Hartree): -404.261357
Internal energy at 298.15 K (Hartree): -404.252043
Enthalpy at 298.15 K (Hartree): -404.251099
Free energy at 298.15 K (Hartree): -404.295856
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -1996.711047676
Atomization energy at 298.15 K (kcal/mol): -2010.4189817811
Atomization enthalpy at 298.15 K (kcal/mol): -2022.866877814
Atomization free energy at 298.15 K (kcal/mol): -1848.740032913