Molecule SMILES: C1CN(C1)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.55938, 0.92615, 0.79516
Dipole moment mu (Debye): 6.7021
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1400.4208
Zero-point vibrational energy (Hartree): 0.136238
Internal energy at 0 K (Hartree): -455.18193
Internal energy at 298.15 K (Hartree): -455.172971
Enthalpy at 298.15 K (Hartree): -455.172027
Free energy at 298.15 K (Hartree): -455.21691
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1662.2751060541
Atomization energy at 298.15 K (kcal/mol): -1671.761787116
Atomization enthalpy at 298.15 K (kcal/mol): -1681.244703124
Atomization free energy at 298.15 K (kcal/mol): -1547.469196959