Molecule SMILES: N=C1OC2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.94544, 1.54591, 1.19699
Dipole moment mu (Debye): 2.6576
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1059.7823
Zero-point vibrational energy (Hartree): 0.148508
Internal energy at 0 K (Hartree): -401.917112
Internal energy at 298.15 K (Hartree): -401.909634
Enthalpy at 298.15 K (Hartree): -401.90869
Free energy at 298.15 K (Hartree): -401.949192
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1781.379451799
Atomization energy at 298.15 K (kcal/mol): -1792.685281452
Atomization enthalpy at 298.15 K (kcal/mol): -1802.761193465
Atomization free energy at 298.15 K (kcal/mol): -1658.632416309