Molecule SMILES: CC12C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.51071, 2.78991, 2.24065
Dipole moment mu (Debye): 0.459
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 677.3155
Zero-point vibrational energy (Hartree): 0.11977
Internal energy at 0 K (Hartree): -362.569546
Internal energy at 298.15 K (Hartree): -362.563734
Enthalpy at 298.15 K (Hartree): -362.56279
Free energy at 298.15 K (Hartree): -362.599119
Heat capacity at 298.15 K (cal/mol K): 23.592
Atomization energy at 0 K (kcal/mol): -1467.4693295671
Atomization energy at 298.15 K (kcal/mol): -1477.154303473
Atomization enthalpy at 298.15 K (kcal/mol): -1485.45185498
Atomization free energy at 298.15 K (kcal/mol): -1365.647209191