Molecule SMILES: CC1(O)C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.08962, 1.85252, 1.42058
Dipole moment mu (Debye): 1.4662
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1035.1395
Zero-point vibrational energy (Hartree): 0.169795
Internal energy at 0 K (Hartree): -403.083777
Internal energy at 298.15 K (Hartree): -403.075137
Enthalpy at 298.15 K (Hartree): -403.074193
Free energy at 298.15 K (Hartree): -403.116267
Heat capacity at 298.15 K (cal/mol K): 34.557
Atomization energy at 0 K (kcal/mol): -1885.62061937
Atomization energy at 298.15 K (kcal/mol): -1897.974389053
Atomization enthalpy at 298.15 K (kcal/mol): -1909.236293076
Atomization free energy at 298.15 K (kcal/mol): -1749.759900798