Molecule SMILES: CC1(C)CN=C(N1)C=O
Rotational constants A, B, C (GHz): 3.1238, 1.12929, 1.01599
Dipole moment mu (Debye): 2.7937
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1250.9726
Zero-point vibrational energy (Hartree): 0.158555
Internal energy at 0 K (Hartree): -419.241745
Internal energy at 298.15 K (Hartree): -419.232702
Enthalpy at 298.15 K (Hartree): -419.231758
Free energy at 298.15 K (Hartree): -419.275344
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1836.142789738
Atomization energy at 298.15 K (kcal/mol): -1847.3544930411
Atomization enthalpy at 298.15 K (kcal/mol): -1858.0234010591
Atomization free energy at 298.15 K (kcal/mol): -1707.3553526141