Molecule SMILES: O=CC1NC11C2CC1C2
Rotational constants A, B, C (GHz): 3.71405, 1.14914, 1.02303
Dipole moment mu (Debye): 3.4959
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1189.2218
Zero-point vibrational energy (Hartree): 0.147893
Internal energy at 0 K (Hartree): -401.872975
Internal energy at 298.15 K (Hartree): -401.865349
Enthalpy at 298.15 K (Hartree): -401.864405
Free energy at 298.15 K (Hartree): -401.905405
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1753.683087066
Atomization energy at 298.15 K (kcal/mol): -1764.896045387
Atomization enthalpy at 298.15 K (kcal/mol): -1774.9719574
Atomization free energy at 298.15 K (kcal/mol): -1631.155679726