Molecule SMILES: CN=C1NC2CC2(C)O1
Rotational constants A, B, C (GHz): 3.31896, 1.26149, 1.05132
Dipole moment mu (Debye): 3.1968
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1207.5551
Zero-point vibrational energy (Hartree): 0.159047
Internal energy at 0 K (Hartree): -419.212096
Internal energy at 298.15 K (Hartree): -419.203248
Enthalpy at 298.15 K (Hartree): -419.202303
Free energy at 298.15 K (Hartree): -419.24562
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -1817.537775397
Atomization energy at 298.15 K (kcal/mol): -1828.871842955
Atomization enthalpy at 298.15 K (kcal/mol): -1839.540123464
Atomization free energy at 298.15 K (kcal/mol): -1688.703275098