Molecule SMILES: CC1(CC1)NC(=N)C=O
Rotational constants A, B, C (GHz): 3.73656, 0.89542, 0.86333
Dipole moment mu (Debye): 3.4836
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1412.2298
Zero-point vibrational energy (Hartree): 0.15752
Internal energy at 0 K (Hartree): -419.206541
Internal energy at 298.15 K (Hartree): -419.196928
Enthalpy at 298.15 K (Hartree): -419.195984
Free energy at 298.15 K (Hartree): -419.241289
Heat capacity at 298.15 K (cal/mol K): 35.265
Atomization energy at 0 K (kcal/mol): -1814.0519629021
Atomization energy at 298.15 K (kcal/mol): -1824.9059860751
Atomization enthalpy at 298.15 K (kcal/mol): -1835.5748940931
Atomization free energy at 298.15 K (kcal/mol): -1685.985533619