Molecule SMILES: CC1C2C3C(CC2O)N13
Rotational constants A, B, C (GHz): 2.65158, 1.63475, 1.42602
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1014.2955
Zero-point vibrational energy (Hartree): 0.172505
Internal energy at 0 K (Hartree): -403.108879
Internal energy at 298.15 K (Hartree): -403.101047
Enthalpy at 298.15 K (Hartree): -403.100102
Free energy at 298.15 K (Hartree): -403.140786
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1901.3723502881
Atomization energy at 298.15 K (kcal/mol): -1914.2331472431
Atomization enthalpy at 298.15 K (kcal/mol): -1925.494423757
Atomization free energy at 298.15 K (kcal/mol): -1765.1457939691