Molecule SMILES: CCC12OC1C1C2N1C
Rotational constants A, B, C (GHz): 3.30521, 1.17114, 1.02077
Dipole moment mu (Debye): 2.9201
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1268.4803
Zero-point vibrational energy (Hartree): 0.168432
Internal energy at 0 K (Hartree): -403.045377
Internal energy at 298.15 K (Hartree): -403.036531
Enthalpy at 298.15 K (Hartree): -403.035587
Free energy at 298.15 K (Hartree): -403.078798
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -1861.52427377
Atomization energy at 298.15 K (kcal/mol): -1873.7487765991
Atomization enthalpy at 298.15 K (kcal/mol): -1885.010680622
Atomization free energy at 298.15 K (kcal/mol): -1726.247766077