Molecule SMILES: CN=C1NC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.74984, 1.37496, 0.9271
Dipole moment mu (Debye): 1.2654
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1226.9451
Zero-point vibrational energy (Hartree): 0.137125
Internal energy at 0 K (Hartree): -418.069659
Internal energy at 298.15 K (Hartree): -418.061344
Enthalpy at 298.15 K (Hartree): -418.0604
Free energy at 298.15 K (Hartree): -418.103046
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1728.499895878
Atomization energy at 298.15 K (kcal/mol): -1738.391320245
Atomization enthalpy at 298.15 K (kcal/mol): -1747.874236253
Atomization free energy at 298.15 K (kcal/mol): -1612.950388618