Molecule SMILES: CC12NC1CC1OC21C
Rotational constants A, B, C (GHz): 2.18675, 2.06392, 1.34894
Dipole moment mu (Debye): 3.2363
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1027.3748
Zero-point vibrational energy (Hartree): 0.170791
Internal energy at 0 K (Hartree): -403.120033
Internal energy at 298.15 K (Hartree): -403.111791
Enthalpy at 298.15 K (Hartree): -403.110847
Free energy at 298.15 K (Hartree): -403.152113
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1908.371585674
Atomization energy at 298.15 K (kcal/mol): -1920.975103939
Atomization enthalpy at 298.15 K (kcal/mol): -1932.237007962
Atomization free energy at 298.15 K (kcal/mol): -1772.253588412