Molecule SMILES: O=C1C2NC2C11CCC1
Rotational constants A, B, C (GHz): 2.70504, 1.57223, 1.23411
Dipole moment mu (Debye): 3.5794
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1056.5465
Zero-point vibrational energy (Hartree): 0.148173
Internal energy at 0 K (Hartree): -401.903132
Internal energy at 298.15 K (Hartree): -401.895368
Enthalpy at 298.15 K (Hartree): -401.894424
Free energy at 298.15 K (Hartree): -401.935614
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1772.6068759791
Atomization energy at 298.15 K (kcal/mol): -1783.7332380581
Atomization enthalpy at 298.15 K (kcal/mol): -1793.809150071
Atomization free energy at 298.15 K (kcal/mol): -1650.112099107