Molecule SMILES: COC1C2C3N2CC13O
Rotational constants A, B, C (GHz): 2.72359, 1.61293, 1.29616
Dipole moment mu (Debye): 2.1275
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1027.0544
Zero-point vibrational energy (Hartree): 0.147132
Internal energy at 0 K (Hartree): -439.000952
Internal energy at 298.15 K (Hartree): -438.992901
Enthalpy at 298.15 K (Hartree): -438.991957
Free energy at 298.15 K (Hartree): -439.03345
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1697.313953596
Atomization energy at 298.15 K (kcal/mol): -1708.259593083
Atomization enthalpy at 298.15 K (kcal/mol): -1718.335505096
Atomization free energy at 298.15 K (kcal/mol): -1574.5731931961