Molecule SMILES: OC1C2NC2C1C1CC1
Rotational constants A, B, C (GHz): 2.98095, 1.27799, 1.04993
Dipole moment mu (Debye): 2.5693
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1200.6841
Zero-point vibrational energy (Hartree): 0.172083
Internal energy at 0 K (Hartree): -403.083165
Internal energy at 298.15 K (Hartree): -403.074947
Enthalpy at 298.15 K (Hartree): -403.074002
Free energy at 298.15 K (Hartree): -403.116429
Heat capacity at 298.15 K (cal/mol K): 32.176
Atomization energy at 0 K (kcal/mol): -1885.236583862
Atomization energy at 298.15 K (kcal/mol): -1897.8551623431
Atomization enthalpy at 298.15 K (kcal/mol): -1909.116438857
Atomization free energy at 298.15 K (kcal/mol): -1749.861557256