Molecule SMILES: COC1CN(C1)C(=O)N
Rotational constants A, B, C (GHz): 4.76277, 0.837, 0.73984
Dipole moment mu (Debye): 3.0273
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1523.3478
Zero-point vibrational energy (Hartree): 0.158989
Internal energy at 0 K (Hartree): -456.354068
Internal energy at 298.15 K (Hartree): -456.344514
Enthalpy at 298.15 K (Hartree): -456.34357
Free energy at 298.15 K (Hartree): -456.389273
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -1769.950630382
Atomization energy at 298.15 K (kcal/mol): -1780.8410490771
Atomization enthalpy at 298.15 K (kcal/mol): -1791.5099570951
Atomization free energy at 298.15 K (kcal/mol): -1641.9149490401