Molecule SMILES: CCC12OC1CC1NC21
Rotational constants A, B, C (GHz): 2.8031, 1.40353, 1.26385
Dipole moment mu (Debye): 3.1737
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1114.0797
Zero-point vibrational energy (Hartree): 0.171704
Internal energy at 0 K (Hartree): -403.113635
Internal energy at 298.15 K (Hartree): -403.105553
Enthalpy at 298.15 K (Hartree): -403.104608
Free energy at 298.15 K (Hartree): -403.146221
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1904.3567830921
Atomization energy at 298.15 K (kcal/mol): -1917.060702797
Atomization enthalpy at 298.15 K (kcal/mol): -1928.321979311
Atomization free energy at 298.15 K (kcal/mol): -1768.5563053841