Molecule SMILES: O=C1CN2CC3NC3C12
Rotational constants A, B, C (GHz): 3.18182, 1.65953, 1.35333
Dipole moment mu (Debye): 3.6701
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 956.4952
Zero-point vibrational energy (Hartree): 0.138211
Internal energy at 0 K (Hartree): -417.976984
Internal energy at 298.15 K (Hartree): -417.970147
Enthalpy at 298.15 K (Hartree): -417.969203
Free energy at 298.15 K (Hartree): -418.008236
Heat capacity at 298.15 K (cal/mol K): 27.422
Atomization energy at 0 K (kcal/mol): -1670.3454993031
Atomization energy at 298.15 K (kcal/mol): -1681.164381972
Atomization enthalpy at 298.15 K (kcal/mol): -1690.64729798
Atomization free energy at 298.15 K (kcal/mol): -1553.4562603281