Molecule SMILES: CC1OC11C2CC1N2C
Rotational constants A, B, C (GHz): 4.09225, 1.13027, 1.0523
Dipole moment mu (Debye): 2.7556
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1237.3923
Zero-point vibrational energy (Hartree): 0.169402
Internal energy at 0 K (Hartree): -403.042655
Internal energy at 298.15 K (Hartree): -403.034154
Enthalpy at 298.15 K (Hartree): -403.03321
Free energy at 298.15 K (Hartree): -403.075362
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1859.8161942721
Atomization energy at 298.15 K (kcal/mol): -1872.257187706
Atomization enthalpy at 298.15 K (kcal/mol): -1883.519091729
Atomization free energy at 298.15 K (kcal/mol): -1724.091645153