Molecule SMILES: CCOC1C2NCC12O
Rotational constants A, B, C (GHz): 3.03476, 1.18336, 1.00775
Dipole moment mu (Debye): 0.8783
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1253.441
Zero-point vibrational energy (Hartree): 0.169408
Internal energy at 0 K (Hartree): -440.213326
Internal energy at 298.15 K (Hartree): -440.203824
Enthalpy at 298.15 K (Hartree): -440.20288
Free energy at 298.15 K (Hartree): -440.248262
Heat capacity at 298.15 K (cal/mol K): 34.927
Atomization energy at 0 K (kcal/mol): -1830.237930048
Atomization energy at 298.15 K (kcal/mol): -1842.0501594641
Atomization enthalpy at 298.15 K (kcal/mol): -1853.312063487
Atomization free energy at 298.15 K (kcal/mol): -1695.656074818