Molecule SMILES: CN1C2C=C(C)C1C2=O
Rotational constants A, B, C (GHz): 2.66824, 1.4814, 1.27771
Dipole moment mu (Debye): 1.815
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1083.5457
Zero-point vibrational energy (Hartree): 0.146557
Internal energy at 0 K (Hartree): -401.92071
Internal energy at 298.15 K (Hartree): -401.912291
Enthalpy at 298.15 K (Hartree): -401.911347
Free energy at 298.15 K (Hartree): -401.95353
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1783.637229181
Atomization energy at 298.15 K (kcal/mol): -1794.352572865
Atomization enthalpy at 298.15 K (kcal/mol): -1804.428484878
Atomization free energy at 298.15 K (kcal/mol): -1661.354550351