Molecule SMILES: C1C2C3COC1C1C3N21
Rotational constants A, B, C (GHz): 2.84673, 2.20785, 1.99877
Dipole moment mu (Debye): 1.0387
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 804.0958
Zero-point vibrational energy (Hartree): 0.15261
Internal energy at 0 K (Hartree): -401.917729
Internal energy at 298.15 K (Hartree): -401.912036
Enthalpy at 298.15 K (Hartree): -401.911092
Free energy at 298.15 K (Hartree): -401.947397
Heat capacity at 298.15 K (cal/mol K): 25.062
Atomization energy at 0 K (kcal/mol): -1781.7666248521
Atomization energy at 298.15 K (kcal/mol): -1794.19255807
Atomization enthalpy at 298.15 K (kcal/mol): -1804.268470083
Atomization free energy at 298.15 K (kcal/mol): -1657.5060376541