Molecule SMILES: C1C2C3COCC3N12
Rotational constants A, B, C (GHz): 3.77846, 2.25999, 2.03821
Dipole moment mu (Debye): 1.4958
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 739.3406
Zero-point vibrational energy (Hartree): 0.145368
Internal energy at 0 K (Hartree): -363.810573
Internal energy at 298.15 K (Hartree): -363.804556
Enthalpy at 298.15 K (Hartree): -363.803612
Free energy at 298.15 K (Hartree): -363.84044
Heat capacity at 298.15 K (cal/mol K): 24.461
Atomization energy at 0 K (kcal/mol): -1618.373321396
Atomization energy at 298.15 K (kcal/mol): -1629.706761445
Atomization enthalpy at 298.15 K (kcal/mol): -1639.190304962
Atomization free energy at 298.15 K (kcal/mol): -1503.364726894