Molecule SMILES: CC1=NCC2(C)CC2O1
Rotational constants A, B, C (GHz): 3.515, 1.28958, 1.09123
Dipole moment mu (Debye): 1.6288
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1185.7012
Zero-point vibrational energy (Hartree): 0.17087
Internal energy at 0 K (Hartree): -403.16306
Internal energy at 298.15 K (Hartree): -403.154332
Enthalpy at 298.15 K (Hartree): -403.153388
Free energy at 298.15 K (Hartree): -403.196211
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -1935.371415417
Atomization energy at 298.15 K (kcal/mol): -1947.6699643081
Atomization enthalpy at 298.15 K (kcal/mol): -1958.931868331
Atomization free energy at 298.15 K (kcal/mol): -1799.925480294