Molecule SMILES: CC1C2NC2C2(O)CC12
Rotational constants A, B, C (GHz): 2.74346, 1.58347, 1.27138
Dipole moment mu (Debye): 1.3264
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1062.6542
Zero-point vibrational energy (Hartree): 0.171898
Internal energy at 0 K (Hartree): -403.113196
Internal energy at 298.15 K (Hartree): -403.105126
Enthalpy at 298.15 K (Hartree): -403.104182
Free energy at 298.15 K (Hartree): -403.145137
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1904.0813066411
Atomization energy at 298.15 K (kcal/mol): -1916.792756454
Atomization enthalpy at 298.15 K (kcal/mol): -1928.054660477
Atomization free energy at 298.15 K (kcal/mol): -1767.876085628