Molecule SMILES: CC1=NCCOC(=O)N1
Rotational constants A, B, C (GHz): 2.34652, 1.64964, 1.01828
Dipole moment mu (Debye): 2.7752
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1143.0752
Zero-point vibrational energy (Hartree): 0.137521
Internal energy at 0 K (Hartree): -455.200585
Internal energy at 298.15 K (Hartree): -455.192353
Enthalpy at 298.15 K (Hartree): -455.191408
Free energy at 298.15 K (Hartree): -455.233747
Heat capacity at 298.15 K (cal/mol K): 30.41
Atomization energy at 0 K (kcal/mol): -1673.9812864491
Atomization energy at 298.15 K (kcal/mol): -1683.924166554
Atomization enthalpy at 298.15 K (kcal/mol): -1693.406455053
Atomization free energy at 298.15 K (kcal/mol): -1558.034565992