Molecule SMILES: NC(=O)NC(CO)C#C
Rotational constants A, B, C (GHz): 2.39639, 1.0343, 0.88713
Dipole moment mu (Debye): 2.7966
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1362.9161
Zero-point vibrational energy (Hartree): 0.134103
Internal energy at 0 K (Hartree): -455.138844
Internal energy at 298.15 K (Hartree): -455.128633
Enthalpy at 298.15 K (Hartree): -455.127689
Free energy at 298.15 K (Hartree): -455.174906
Heat capacity at 298.15 K (cal/mol K): 36.439
Atomization energy at 0 K (kcal/mol): -1635.23825328
Atomization energy at 298.15 K (kcal/mol): -1643.939293074
Atomization enthalpy at 298.15 K (kcal/mol): -1653.422209082
Atomization free energy at 298.15 K (kcal/mol): -1521.111308923