Molecule SMILES: C1COCCNC(=O)N1
Rotational constants A, B, C (GHz): 2.67224, 1.40237, 1.02473
Dipole moment mu (Debye): 2.6345
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1165.7676
Zero-point vibrational energy (Hartree): 0.162347
Internal energy at 0 K (Hartree): -456.369514
Internal energy at 298.15 K (Hartree): -456.361014
Enthalpy at 298.15 K (Hartree): -456.36007
Free energy at 298.15 K (Hartree): -456.403013
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1779.643134396
Atomization energy at 298.15 K (kcal/mol): -1791.1949475771
Atomization enthalpy at 298.15 K (kcal/mol): -1801.863855595
Atomization free energy at 298.15 K (kcal/mol): -1650.5369227