Molecule SMILES: OC1CC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.29143, 1.7923, 1.56321
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 895.0256
Zero-point vibrational energy (Hartree): 0.150859
Internal energy at 0 K (Hartree): -401.891943
Internal energy at 298.15 K (Hartree): -401.885401
Enthalpy at 298.15 K (Hartree): -401.884457
Free energy at 298.15 K (Hartree): -401.922792
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1765.5856777781
Atomization energy at 298.15 K (kcal/mol): -1777.478855855
Atomization enthalpy at 298.15 K (kcal/mol): -1787.554767868
Atomization free energy at 298.15 K (kcal/mol): -1642.066178709