Molecule SMILES: CNC1(COC1)C(=O)N
Rotational constants A, B, C (GHz): 1.96081, 1.56336, 1.23194
Dipole moment mu (Debye): 3.744
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1126.7293
Zero-point vibrational energy (Hartree): 0.158514
Internal energy at 0 K (Hartree): -456.333648
Internal energy at 298.15 K (Hartree): -456.323821
Enthalpy at 298.15 K (Hartree): -456.322877
Free energy at 298.15 K (Hartree): -456.369095
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1757.136896602
Atomization energy at 298.15 K (kcal/mol): -1767.85600534
Atomization enthalpy at 298.15 K (kcal/mol): -1778.524913358
Atomization free energy at 298.15 K (kcal/mol): -1629.253072438