Molecule SMILES: CC1C2OC3CN1C23C
Rotational constants A, B, C (GHz): 2.71432, 1.64822, 1.58047
Dipole moment mu (Debye): 0.8448
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 994.4841
Zero-point vibrational energy (Hartree): 0.171198
Internal energy at 0 K (Hartree): -403.087594
Internal energy at 298.15 K (Hartree): -403.079666
Enthalpy at 298.15 K (Hartree): -403.078722
Free energy at 298.15 K (Hartree): -403.119469
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1888.0158212231
Atomization energy at 298.15 K (kcal/mol): -1900.816377314
Atomization enthalpy at 298.15 K (kcal/mol): -1912.0782813371
Atomization free energy at 298.15 K (kcal/mol): -1751.769184616