Molecule SMILES: C1CN1CCOC(=O)N
Rotational constants A, B, C (GHz): 3.92788, 0.81174, 0.70636
Dipole moment mu (Debye): 3.3195
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1583.9988
Zero-point vibrational energy (Hartree): 0.158718
Internal energy at 0 K (Hartree): -456.353023
Internal energy at 298.15 K (Hartree): -456.343397
Enthalpy at 298.15 K (Hartree): -456.342452
Free energy at 298.15 K (Hartree): -456.389221
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1769.2948834771
Atomization energy at 298.15 K (kcal/mol): -1780.140121524
Atomization enthalpy at 298.15 K (kcal/mol): -1790.808402033
Atomization free energy at 298.15 K (kcal/mol): -1641.882318572