Molecule SMILES: COC1C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.40232, 1.55404, 1.13142
Dipole moment mu (Debye): 2.3923
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1155.7002
Zero-point vibrational energy (Hartree): 0.170391
Internal energy at 0 K (Hartree): -403.06734
Internal energy at 298.15 K (Hartree): -403.0587
Enthalpy at 298.15 K (Hartree): -403.057756
Free energy at 298.15 K (Hartree): -403.100782
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1875.306253937
Atomization energy at 298.15 K (kcal/mol): -1887.66002362
Atomization enthalpy at 298.15 K (kcal/mol): -1898.921927643
Atomization free energy at 298.15 K (kcal/mol): -1740.042923933