Molecule SMILES: CC1NC11C2CC1C2O
Rotational constants A, B, C (GHz): 2.90869, 1.41761, 1.15559
Dipole moment mu (Debye): 2.3928
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1132.4082
Zero-point vibrational energy (Hartree): 0.171673
Internal energy at 0 K (Hartree): -403.068631
Internal energy at 298.15 K (Hartree): -403.060528
Enthalpy at 298.15 K (Hartree): -403.059583
Free energy at 298.15 K (Hartree): -403.100899
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1876.116368056
Atomization energy at 298.15 K (kcal/mol): -1888.807110072
Atomization enthalpy at 298.15 K (kcal/mol): -1900.068386586
Atomization free energy at 298.15 K (kcal/mol): -1740.1163424861